Molecular Properties | |
SMILES: | CN1C(=S)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12 |
MW: | 551.09 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 97.61 |
cLogP: | 3.8 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Order Status | |
Ordered: | 2021-11-07 |
Synthesis Location: | enamine |
Shipped: | synthesis in progress |
Thiocarbonyl group
Heteroatom-bonded thiocarbonyls
26
thiourea
Hetero_hetero
Thiocarbonyl_group
MIC-UNK-7b6fe9e8-2
0.800
MAT-POS-c2d406ed-2
0.800
MIC-UNK-7b6fe9e8-1
0.721
EDJ-MED-cbbe2dbb-1
0.721
LUO-POS-5857a86a-1
0.661
MIC-UNK-eb20c3e1-3
0.643
MIC-UNK-7b6fe9e8-3
0.641
PET-UNK-94036022-6
0.640
PET-UNK-94036022-13
0.640
MAT-POS-c2d406ed-3
0.638
PET-UNK-143b31ee-1
0.638
PET-UNK-143b31ee-4
0.638
EDG-MED-b6bce001-2
0.638
LUO-POS-868e8996-9
0.632
LUO-POS-868e8996-10
0.632
MAT-POS-1bed62cf-1
0.632
LUO-POS-eaf50f21-1
0.629
MIK-ENA-f156d06e-1
0.626
MAT-POS-c2d406ed-1
0.626
JOH-MSK-949975c8-1
0.622
LUO-POS-eaf50f21-2
0.622
LUO-POS-eaf50f21-4
0.622
LUO-POS-b5068a05-2
0.617
PET-UNK-143b31ee-2
0.610
PET-UNK-143b31ee-5
0.610
EDJ-MED-8bb691af-6
0.609
MIK-ENA-5d9157e9-2
0.609
ALP-POS-ecbed2ba-4
0.609
MIK-ENA-5d9157e9-1
0.609
LUO-POS-eaf50f21-5
0.607
LUO-POS-b5068a05-1
0.607
LUO-POS-f7b1afe6-1
0.605
ALP-POS-01611061-2
0.605
PET-UNK-143b31ee-3
0.605
PET-UNK-143b31ee-6
0.605
LUO-POS-eaf50f21-3
0.602
MAT-POS-50a80394-8
0.598
ALP-POS-01611061-1
0.598
LUO-POS-f7b1afe6-2
0.598
EDJ-MED-a12e3a20-1
0.595
ALP-POS-01611061-3
0.590
LUO-POS-5857a86a-2
0.585
EDJ-MED-7e491f08-1
0.581
EDG-MED-00af8776-1
0.580
EDG-MED-0c930815-1
0.580
EDG-MED-b6bce001-1
0.580
ALP-POS-133e7cd9-2
0.580
EDJ-MED-8bb691af-2
0.578
MIK-ENA-99706bb8-1
0.575
MIK-ENA-17e27e9c-1
0.575
MIK-ENA-623fe2a6-1
0.575
MIK-ENA-2c0ad173-1
0.575
MIK-ENA-be04d1d4-1
0.575
MIK-ENA-e143773d-1
0.575
MIK-ENA-edcfce18-1
0.575
MIK-ENA-0547b12c-1
0.575
MAT-POS-50a80394-1
0.575
MAT-POS-50a80394-2
0.575
ALP-POS-ecbed2ba-8
0.571
LUO-POS-e1dab717-16
0.570
EDJ-MED-4138fde9-7
0.570
MAT-POS-b3212acf-1
0.566
MAT-POS-50a80394-3
0.566
EDJ-MED-7587a9ee-1
0.562
MAT-POS-2e8b2191-8
0.562
ALP-POS-ecbed2ba-15
0.562
LUO-POS-e1dab717-15
0.562
EDJ-MED-8bb691af-5
0.558
MIC-UNK-257d841f-1
0.557
MAT-POS-b3212acf-2
0.557
ALP-POS-ecbed2ba-11
0.556
ALP-POS-ecbed2ba-2
0.552
PET-UNK-94036022-4
0.546
PET-UNK-94036022-11
0.546
MIC-UNK-257d841f-2
0.544
EDJ-MED-3af0740c-7
0.536
MIC-UNK-c85ea37c-3
0.535
PET-UNK-94036022-9
0.521
EDJ-MED-b6c6ee2b-4
0.521
PET-UNK-94036022-2
0.521
MIC-UNK-c85ea37c-1
0.519
JOH-MSK-ccc6e4c0-1
0.516
JOH-MSK-cef8a2bc-1
0.511
ALP-POS-ecbed2ba-3
0.504
EDJ-MED-ee81482e-2
0.504
MIC-UNK-c85ea37c-2
0.504
VLA-UNK-61877630-8
0.500
ALP-POS-ecbed2ba-22
0.500
VLA-UNK-e334495f-2
0.500
EDJ-MED-cbbe2dbb-2
0.496
MAT-POS-1d5ab790-1
0.496
MAT-POS-853c0ffa-5
0.496
ALP-POS-ecbed2ba-1
0.496
ALP-POS-c56c1477-4
0.496
MAT-POS-89bd6af1-1
0.496
EDJ-MED-3af0740c-8
0.492
VLA-UNK-61877630-7
0.492
VLA-UNK-e334495f-1
0.492
ALP-POS-c3a90b22-7
0.492
PET-UNK-94036022-12
0.492