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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL961
CHEMBL961
Compound Name DITIOCARB
ChEMBL Synonyms Ditiocarb sodium | Diethyldithiocarbamate
Max Phase 0
Trade Names
Molecular Formula C5H11NS2

Additional synonyms for CHEMBL961 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)C(=S)S
Standard InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
Standard InChI Key LMBWSYZSUOEYSN-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL961

Molecule Features

CHEMBL961 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DITIOCARB
The Cochrane Collaboration DITIOCARB

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
149.3 149.0333 1.54 2 3.24 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.42 .9 1.78 -.97 0 8 0.47

Structural Alerts

There are 11 structural alerts for CHEMBL961. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LMBWSYZSUOEYSN-UHFFFAOYSA-N
PubChem SID: 29218086

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL961



ACToR 147-84-2
BindingDB 50428474
Brenda 373 55917 12507 29941 29938
DrugBank DB02520
DrugCentral 931
eMolecules 31240386
EPA CompTox Dashboard DTXSID3045017
FDA SRS 99Z2744345
IBM Patent System 0A77352A3C08AEADFB8B08FD2C1CECCF
KEGG Ligand C19150
Mcule MCULE-4000473182
Nikkaji J5.841F
PDBe DCD
PubChem 8987
PubChem: Thomson Pharma 14916133
SureChEMBL SCHEMBL48382
ZINC ZINC000003633221

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