Phenyl isothiocyanate
Inhibitor information
- CovInDB Inhibitor
- CI000021
- Name
- Phenyl isothiocyanate
- Molecular Formula
- C7H5NS
- Molecular Weight
- 135.19 g/mol
- Structure
-
- IUPAC Name
- isothiocyanatobenzene
- InChI
- InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
- InChI Key
- QKFJKGMPGYROCL-UHFFFAOYSA-N
- Canonical SMILES
- S=C=Nc1ccccc1
- Cocrystal structures
- 4EF8
Calculated Properties
- Molecular Weight
-
135.19 g/mol
Computed by RDKit
- logP
-
3.08
Computed by ALOGPS
- logS
-
-3.03
Computed by ALOGPS
- Heavy Atom Count
-
9
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
1
Computed by RDKit
- Topological Polar Surface Area
-
12.36 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 |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.