Summary

IMPPAT Phytochemical identifier: IMPHY002887

Phytochemical name: Benzoylthiourea

Synonymous chemical names:
benzoylthiourea

External chemical identifiers:
CID:2735473, ChEMBL:CHEMBL1446206, ZINC:ZINC000006095736, FDASRS:12K7CS1DAM, SureChEMBL:SCHEMBL94809, MolPort-000-151-365

---

Chemical structure information

SMILES:
O=C(c1ccccc1)NC(=S)N

InChI:
InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)

InChIKey:
DQMWMUMCNOJLSI-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))NC=S)N

Functional groups:
cC(=O)NC(N)=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

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Simple amide alkaloids

NP-Likeness score: -1.492

---

Chemical structure download