Molecular Properties | |
SMILES: | N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=S)N(c2cncc4ccccc24)C3=O)CC1 |
MW: | 537.07 |
Fraction sp3: | 0.28 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 106.4 |
cLogP: | 3.45 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Order Status | |
Ordered: | 2021-11-07 |
Synthesis Location: | enamine |
Shipped: | synthesis in progress |
Thiocarbonyl group
Heteroatom-bonded thiocarbonyls
Thiocarbonyls
26
thiourea
Hetero_hetero
Thiocarbonyl_group
MAT-POS-c2d406ed-1
0.816
MIK-ENA-f156d06e-1
0.816
LUO-POS-5857a86a-2
0.670
MAT-POS-c2d406ed-4
0.638
PET-UNK-143b31ee-2
0.638
PET-UNK-143b31ee-5
0.638
JOH-MSK-ccc6e4c0-1
0.635
LUO-POS-868e8996-10
0.632
MAT-POS-1bed62cf-1
0.632
LUO-POS-868e8996-9
0.632
MIC-UNK-eb20c3e1-3
0.629
PET-UNK-94036022-13
0.626
PET-UNK-94036022-6
0.626
LUO-POS-eaf50f21-1
0.615
MIC-UNK-7b6fe9e8-2
0.615
MAT-POS-c2d406ed-2
0.615
EDG-MED-b6bce001-2
0.610
PET-UNK-143b31ee-4
0.610
PET-UNK-143b31ee-1
0.610
LUO-POS-eaf50f21-4
0.608
PET-UNK-143b31ee-6
0.605
EDJ-MED-cbbe2dbb-1
0.605
PET-UNK-143b31ee-3
0.605
MIC-UNK-7b6fe9e8-1
0.605
LUO-POS-eaf50f21-2
0.595
EDJ-MED-7e491f08-1
0.595
ALP-POS-ecbed2ba-4
0.595
EDJ-MED-8bb691af-6
0.595
MIK-ENA-5d9157e9-1
0.595
MIK-ENA-5d9157e9-2
0.595
EDJ-MED-a12e3a20-1
0.595
LUO-POS-f7b1afe6-1
0.591
ALP-POS-01611061-2
0.591
LUO-POS-b5068a05-2
0.590
LUO-POS-b5068a05-1
0.581
LUO-POS-eaf50f21-5
0.581
EDG-MED-b6bce001-1
0.580
EDG-MED-00af8776-1
0.580
EDG-MED-0c930815-1
0.580
LUO-POS-5857a86a-1
0.579
EDJ-MED-8bb691af-2
0.578
ALP-POS-01611061-3
0.576
LUO-POS-eaf50f21-3
0.576
MIC-UNK-7b6fe9e8-3
0.574
EDJ-MED-8bb691af-5
0.571
LUO-POS-f7b1afe6-2
0.571
ALP-POS-01611061-1
0.571
MAT-POS-50a80394-8
0.571
ALP-POS-133e7cd9-2
0.567
LUO-POS-e1dab717-15
0.562
MAT-POS-50a80394-1
0.562
MAT-POS-50a80394-2
0.562
MIK-ENA-99706bb8-1
0.562
MIK-ENA-17e27e9c-1
0.562
MIK-ENA-623fe2a6-1
0.562
MIK-ENA-2c0ad173-1
0.562
MIK-ENA-be04d1d4-1
0.562
MIK-ENA-e143773d-1
0.562
MIK-ENA-edcfce18-1
0.562
MIK-ENA-0547b12c-1
0.562
JOH-MSK-949975c8-1
0.561
ALP-POS-ecbed2ba-8
0.558
MAT-POS-b3212acf-2
0.557
LUO-POS-e1dab717-16
0.557
MIC-UNK-257d841f-1
0.557
MAT-POS-b3212acf-1
0.553
MAT-POS-50a80394-3
0.553
ALP-POS-ecbed2ba-15
0.549
PET-UNK-94036022-11
0.546
PET-UNK-94036022-4
0.546
MIC-UNK-257d841f-2
0.544
ALP-POS-ecbed2ba-2
0.540
ALP-POS-ecbed2ba-11
0.532
MIC-UNK-c85ea37c-1
0.531
MIC-UNK-c85ea37c-3
0.523
EDJ-MED-4138fde9-7
0.520
PET-UNK-6da3dcd8-9
0.512
EDJ-MED-b6c6ee2b-4
0.508
PET-UNK-94036022-2
0.508
PET-UNK-94036022-9
0.508
PET-UNK-6da3dcd8-10
0.508
VLA-UNK-61877630-7
0.504
VLA-UNK-e334495f-1
0.504
MIC-UNK-c85ea37c-2
0.504
VLA-UNK-61877630-8
0.500
VLA-UNK-e334495f-2
0.500
PET-UNK-6da3dcd8-8
0.496
MAT-POS-89bd6af1-2
0.496
EDJ-MED-b1cef252-2
0.496
MAT-POS-83a7b0a0-2
0.496
MAT-POS-89bd6af1-1
0.496
ALP-POS-c56c1477-4
0.496
ALP-POS-c3a90b22-7
0.492
PET-UNK-94036022-12
0.492
PET-UNK-94036022-5
0.492
VLA-MRT-a639d434-2
0.492
VLA-MRT-8c78ee15-4
0.492
VLA-UNK-61877630-9
0.484
VLA-UNK-e334495f-3
0.484
VLA-UNK-e334495f-4
0.480