Allyl isothiocyanate
Inhibitor information
- CovInDB Inhibitor
- CI000015
- Name
- Allyl isothiocyanate
- Molecular Formula
- C4H5NS
- Molecular Weight
- 99.16 g/mol
- Structure
-
- IUPAC Name
- 3-isothiocyanatoprop-1-ene
- InChI
- InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
- InChI Key
- ZOJBYZNEUISWFT-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN=C=S
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
99.16 g/mol
Computed by RDKit
- logP
-
1.9
Computed by ALOGPS
- logS
-
-2.49
Computed by ALOGPS
- Heavy Atom Count
-
6
Computed by RDKit
- Ring Count
-
0
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.