(4-benzylpiperazine-1-carbothioyl)sulfanyl4-benzylpiperazine-1-carbodithioate
Inhibitor information
- CovInDB Inhibitor
- CI002763
- Name
- (4-benzylpiperazine-1-carbothioyl)sulfanyl4-benzylpiperazine-1-carbodithioate
- Molecular Formula
- C24H30N4S4
- Molecular Weight
- 502.14 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazine-1-carbothioyl)sulfanyl4-benzylpiperazine-1-carbodithioate
- InChI
- InChI=1S/C24H30N4S4/c29-23(27-15-11-25(12-16-27)19-21-7-3-1-4-8-21)31-32-24(30)28-17-13-26(14-18-28)20-22-9-5-2-6-10-22/h1-10H,11-20H2
- InChI Key
- JFFREFOLUDXEJZ-UHFFFAOYSA-N
- Canonical SMILES
- S=C(SSC(=S)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
502.14 g/mol
Computed by RDKit
- logP
-
4.2
Computed by ALOGPS
- logS
-
-5.21
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
12.96 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.