(2,4-dinitrophenyl)N-benzyl-N-ethyl-carbamodithioate
Inhibitor information
- CovInDB Inhibitor
- CI003230
- Name
- (2,4-dinitrophenyl)N-benzyl-N-ethyl-carbamodithioate
- Molecular Formula
- C16H15N3O4S2
- Molecular Weight
- 377.05 g/mol
- Structure
-
- IUPAC Name
- (2,4-dinitrophenyl)N-benzyl-N-ethyl-carbamodithioate
- InChI
- InChI=1S/C16H15N3O4S2/c1-2-17(11-12-6-4-3-5-7-12)16(24)25-15-9-8-13(18(20)21)10-14(15)19(22)23/h3-10H,2,11H2,1H3
- InChI Key
- FZEZDKTZQVDJTR-UHFFFAOYSA-N
- Canonical SMILES
- CCN(Cc1ccccc1)C(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
377.05 g/mol
Computed by RDKit
- logP
-
4.32
Computed by ALOGPS
- logS
-
-5.95
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
89.52 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.