Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003627

Phytochemical name: Phenyl isothiocyanate

Synonymous chemical names:
Phenyl isothiocyanate, phenyl isothiocyanate

External chemical identifiers:
CID:CID_7673, ChEMBL:CHEMBL309036, ChEBI:CHEBI:85103, ZINC:ZINC000000164500, FDASRS:0D58F84LSU, SureChEMBL:SCHEMBL20984, MolPort-000-145-939

---

Chemical structure information

SMILES:
S=C=Nc1ccccc1

InChI:
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H

InChIKey:
QKFJKGMPGYROCL-UHFFFAOYSA-N

DeepSMILES:
S=C=Ncccccc6

Functional groups:
cN=C=S

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.906

---

Chemical structure download