3-Phenylpropyl isothiocyanate
Inhibitor information
- CovInDB Inhibitor
- CI000057
- Name
- 3-Phenylpropyl isothiocyanate
- Molecular Formula
- C10H11NS
- Molecular Weight
- 177.27 g/mol
- Structure
-
- IUPAC Name
- 3-isothiocyanatopropylbenzene
- InChI
- InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
- InChI Key
- GRUOGLPIAPZLHJ-UHFFFAOYSA-N
- Canonical SMILES
- S=C=NCCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
177.27 g/mol
Computed by RDKit
- logP
-
3.73
Computed by ALOGPS
- logS
-
-4.02
Computed by ALOGPS
- Heavy Atom Count
-
12
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
-
4
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.