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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3188781
CHEMBL3188781
Compound Name CHLORTHIAMID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H5Cl2NS

Additional synonyms for CHEMBL3188781 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=S)c1c(Cl)cccc1Cl
Standard InChI InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,1 ...
Download InChI
Standard InChI Key KGKGSIUWJCAFPX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3188781

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
206.1 204.952 2.63 1 26.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.71 .94 1.99 1.99 1 11 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL3188781. To view alerts please click here.

Compound Cross References

HRAC L - INHIBITION OF CELL WALL (CELLULOSE) SYNTHESIS
L1 - NITRILE
L12 - CHLORTHIAMID
ChemSpider ChemSpider:KGKGSIUWJCAFPX-UHFFFAOYSA-N
PubChem SID: 144212524

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3188781



ACToR 1918-13-4
ChEBI 949
eMolecules 509666
EPA CompTox Dashboard DTXSID4041783
FDA SRS 5JVN5HGD7S
IBM Patent System 7526B924D8897DE14189D9D4BD4E6D20
KEGG Ligand C11041
Mcule MCULE-5864944015
MolPort MolPort-000-154-177
Nikkaji J3.687K
PubChem 2734819
PubChem: Thomson Pharma 49848110
SureChEMBL SCHEMBL54987
ZINC ZINC000000900732

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