Molecule Details

AAR-POS-5507155c-3 View Submission
N=C(S)c1ncccn1
Molecular Properties
SMILES:
N=C(S)c1ncccn1
MW: 139.183
Fraction sp3: 0.0
HBA: 3
HBD: 2
Rotatable Bonds: 1
TPSA: 49.63
cLogP: 0.73177
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-44187
Mcule: MCULE-1285467308
MolPort: MolPort-004-759-451

imine

imine

Thiols

Filter74_thiol

thiols

acyclic C=N-H

thiol

Imine 3

imine 1

thioles_(not_aromatic)

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.344

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.267

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.267

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O=C(NS(=O)(=O)N1CCN(C(=O)CCl)CC1)c1ncccn1

SWA-SYN-6423ea73-6
0.232

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O=C(NS(=O)(=O)N1CCN(C(=O)CCl)CC1)c1ncccn1

SWA-SYN-d2e6fa14-6
0.232

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.208

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.208

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.208

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.208

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.205

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.194

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.191

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CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.191

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O=C(CSc1ncccn1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-28
0.186

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Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1

MAR-TRE-d3c2bf0e-62
0.176

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O[C@@H](CNc1ccccn1)c1ccccc1

SRE-UNK-d6ec0668-1
0.176

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O[C@H](CNc1ccccn1)c1ccccc1

SRE-UNK-f31cebfc-1
0.176

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.172

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CSc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-39
0.171

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.171

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.170

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.170

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.170

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.170

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O=C(O)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1

MAR-TRE-74c6519b-23
0.169

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.169

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.167

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.167

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O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.167

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Oc1c(Cl)cc(Cl)c2cccnc12

CAL-UNK-89ac5983-1
0.167

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Cc1cc(=O)[nH]c(CCNC(=O)c2cccnc2O)n1

MAR-TRE-c8530538-45
0.164

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O=C(CSc1ccccn1)N(c1ncccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-68
0.164

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COC(=O)Cn1c(=O)[nH]c2cccnc2c1=O

MAR-TRE-7f7bb9f0-100
0.164

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.164

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.164

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Oc1nc(CCc2ccccn2)c(CCl)s1

MAR-TRE-aca67d11-35
0.164

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Cl[Au+]=c1n(Cc2ccccn2)ccn1Cc1ccccn1

MAR-TRE-d3c2bf0e-57
0.163

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.163

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CCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-7f7bb9f0-36
0.162

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C=CC(=O)Nc1cc(C2CC2)nn1-c1ncccn1

DAV-IMP-59dd6621-17
0.161

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O=c1[nH]c2cccnc2n2cnnc12

MAR-TRE-67513f76-59
0.161

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Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

MAR-TRE-9c797165-18
0.161

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C=CC(=O)N1CCN(C)c2ncccc21

DAV-IMP-59dd6621-14
0.161

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O=c1cn1

MAK-UNK-4b073b5c-1
0.160

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N=C(N)Cc1ncncc1N

SUG-SAT-424020ef-2
0.159

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CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.159

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CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-84
0.159

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O=C(O)Cn1c(=O)c(=O)[nH]c2ncccc21

MAR-TRE-67513f76-26
0.158

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Cn1c(=O)c(=O)n(CC(=O)O)c2ncccc21

MAR-TRE-7f7bb9f0-87
0.158

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2ncccc2C)n1

MAR-TRE-c8530538-35
0.157

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CNc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-53
0.157

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CC(C)(O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-34
0.157

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.157

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CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ncccn2)C1

AUS-ARG-7cfdce8f-1
0.156

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NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41
0.156

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O=C(CSc1ccccn1)C(O)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-43
0.156

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.156

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.156

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CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1

JON-UNI-bb9dc649-4
0.155

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CC(=O)NCCc1cccc2nccnc12

ANT-OPE-81f9835f-1
0.155

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NC(Cc1c[nH]c2ncccc12)C(=O)O

MAR-UCB-195bc32d-13
0.155

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCC2

MAR-TRE-0fda4e82-20
0.155

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CC1CN(C(=O)CN2CCC(Nc3ncccn3)C(O)C2)CC(C)O1

MAR-TRE-dab8f6ea-17
0.155

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O=C(CSc1ncccn1)N1CCCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-47
0.155

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CC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)COC1

NJA-MAN-b8640440-19
0.155

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CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-49
0.155

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c1ccncc1

KTA-UNK-dac325de-3
0.154

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O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncccn1

MAR-TRE-f5c2d31c-47
0.154

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O=C(C1CNCC(C(=O)N2CCN(c3ncccn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-30
0.154

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O=C(CCl)N1c2ccccc2N(C(=O)CCl)c2ccccc21

AAA-OOO-6ef70637-1
0.154

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CCC(=N)N

AAR-POS-d2a4d1df-17
0.154

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCC2

MAR-TRE-1c920f6f-46
0.153

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ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.153

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O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.153

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.152

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.152

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.152

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O=C(CCl)N1CCN(c2c(F)cc(Nc3ncccn3)cc2F)CC1

NIM-UNI-310206f0-5
0.152

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.152

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O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-44
0.152

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N=C(Nc1ccc(F)cc1)Nc1cccnc1

ISA-SCH-8e98219b-1
0.151

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COCCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-9c797165-81
0.151

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CCCN1CCN(C(=O)C[C@H]2Sc3ncccc3N(C)C2=O)CC1

MAR-TRE-67513f76-40
0.151

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Cc1ccc2c(c1)Oc1ncccc1N(C(=O)CCC(=O)O)C2

MAR-TRE-74c6519b-41
0.151

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Cc1nc2c(c(=O)n1C)CCN(C(=O)CCc1ccccn1)CC2

MAR-TRE-c8530538-47
0.151

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCCC2

MAR-TRE-1c920f6f-7
0.151

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NC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-30
0.151

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.150

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.150

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.150

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.150

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O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-55
0.149

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.149

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O=C(Cc1cc2cccnc2[nH]1)Nc1ncc(Cl)o1

DAR-DIA-842b4336-22
0.149

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O=S1(=O)CC(Oc2ccccn2)C1

MAK-UNK-1bb0b7ee-6
0.149

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.149

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.149

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CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72
0.149

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CN1C(=O)[C@@H](CC(=O)NCc2ccccn2)Sc2ncccc21

MAR-TRE-d0525fbf-96
0.149

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NC(=O)C1Cc2ccccc2CN1CC(=O)N1CCN(c2ncccn2)CC1

RED-RED-10c9212c-41
0.149

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Discussion:

Contributor: Aaron Morris, PostEra - Thu, 07 May 2020 04:00:59 +0000