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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL388559
CHEMBL388559
Compound Name THIOBENCARB
ChEMBL Synonyms S-4-Chlorobenzyl Diethylcarbamothioate
Max Phase 0
Trade Names
Molecular Formula C12H16ClNOS

Additional synonyms for CHEMBL388559 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)C(=O)SCc1ccc(Cl)cc1
Standard InChI InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6 ...
Download InChI
Standard InChI Key QHTQREMOGMZHJV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL388559

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
257.8 257.0641 3.73 5 45.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.54 3.54 1 16 0.81

Structural Alerts

There are 3 structural alerts for CHEMBL388559. To view alerts please click here.

Compound Cross References

HRAC N - INHIBITION OF LIPID SYNTHESIS - NOT ACCASE INHIBITION
N1 - THIOCARBAMATE
N110 - THIOBENCARB
ChemSpider ChemSpider:QHTQREMOGMZHJV-UHFFFAOYSA-N
PubChem SID: 144209558 SID: 144211472 SID: 26757719
Wikipedia Benthiocarb

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL388559



ACToR 28249-77-6
Brenda 62796
ChEBI 35011
eMolecules 510277
EPA CompTox Dashboard DTXSID6024337
FDA SRS 90LN6Y7I7H
IBM Patent System 21ED37F505DC85AB03B4B2F4192E52CC
KEGG Ligand C14428
MolPort MolPort-003-933-502
Nikkaji J3.483E
PubChem 34192
PubChem: Thomson Pharma 14750070
SureChEMBL SCHEMBL65110
ZINC ZINC000004655103

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/QHTQREMOGMZHJV-UHFFFAOYSA-N spacer
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