Ligand Id: 2420
Ligand name allyl isothiocyanate

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 44.45
Molecular weight 99.01
XLogP 1.72
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Summary Biological activity References Structure Similar ligands
Classification
Compound class Synthetic organic
IUPAC Name
3-isothiocyanatoprop-1-ene
Database Links
BindingDB Ligand 50203072
CAS Registry No. 57-06-7 (source: NCI)
ChEBI CHEBI:494804
ChEMBL Ligand 494804
Human Metabolome Database HMDB05843
PubChem CID 5971
Search on ChemSpider ZOJBYZNEUISWFT-UHFFFAOYSA-N
Wikipedia Allyl_isothiocyanate
ZINC ZINC01687017
iPHACE K62QSG5E

Please note: some links may refer to related isomers. For more details please contact: curators@iuphar-db.org

Contact us | Print | Back to top | Help