1-(Isothiocyanatomethyl)-3-(trifluoromethyl)benzene
Inhibitor information
- CovInDB Inhibitor
- CI000657
- Name
- 1-(Isothiocyanatomethyl)-3-(trifluoromethyl)benzene
- Molecular Formula
- C9H6F3NS
- Molecular Weight
- 217.21 g/mol
- Structure
-
- IUPAC Name
- 1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene
- InChI
- InChI=1S/C9H6F3NS/c10-9(11,12)8-3-1-2-7(4-8)5-13-6-14/h1-4H,5H2
- InChI Key
- ROXHCSQEJLPTSB-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cccc(CN=C=S)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
217.21 g/mol
Computed by RDKit
- logP
-
3.94
Computed by ALOGPS
- logS
-
-3.99
Computed by ALOGPS
- Heavy Atom Count
-
14
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
-
2
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.