Summary

IMPPAT Phytochemical identifier: IMPHY007049

Phytochemical name: N,N'-Dibenzylthiourea

Synonymous chemical names:
dibenzylthiourea, n,n'-dibenzylthiourea, n,n’-dibenzylthiourea, sym.dibenzylthiourea

External chemical identifiers:
CID:838375, ChEMBL:CHEMBL1388908, ZINC:ZINC000005933373, SureChEMBL:SCHEMBL1275902, MolPort-000-893-901

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Chemical structure information

SMILES:
S=C(NCc1ccccc1)NCc1ccccc1

InChI:
InChI=1S/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)

InChIKey:
LQZPSWMMTICWHD-UHFFFAOYSA-N

DeepSMILES:
S=CNCcccccc6))))))))NCcccccc6

Functional groups:
CNC(=S)NC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
S=C(NCc1ccccc1)NCc1ccccc1

Scaffold Graph/Node level:
SC(NCC1CCCCC1)NCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Phenylpropanoids (C6-C3), Pseudoalkaloids

NP-Likeness score: -1.009

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Chemical structure download