4-Phenylbutyl isothiocyanate
Inhibitor information
- CovInDB Inhibitor
- CI000078
- Name
- 4-Phenylbutyl isothiocyanate
- Molecular Formula
- C11H13NS
- Molecular Weight
- 191.29
- Structure
-
- IUPAC Name
- 4-isothiocyanatobutylbenzene
- InChI
- InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
- InChI Key
- CCBQOLFAKKAMLD-UHFFFAOYSA-N
- Canonical SMILES
- S=C=NCCCCc1ccccc1
Calculated Properties
- Molecular Weight
-
191.29
Computed by RDKit
- logP
-
4.16
Computed by ALOGPS
- logS
-
-4.27
Computed by ALOGPS
- Heavy Atom Count
-
13
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
-
5
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 |
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