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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487187
CHEMBL487187
Compound Name THIOPHANATE METHYL
ChEMBL Synonyms Thiophanate-Methyl | Thiophanate Methyl
Max Phase 0
Trade Names
Molecular Formula C12H14N4O4S2

Additional synonyms for CHEMBL487187 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
Standard InChI InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)1 ...
Download InChI
Standard InChI Key QGHREAKMXXNCOA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487187

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
342.4 342.0456 1.79 2 100.72 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.12 - 1.38 -.56 1 22 0.6

Structural Alerts

There are 6 structural alerts for CHEMBL487187. To view alerts please click here.

Compound Cross References

FRAC B - MITOSIS AND CELL DIVISION
B1 - BETA-TUBULINE ASSEMBLY IN MITOSIS
B11 - MBC - FUNGICIDES (METHYL BENZIMIDAZOLE CARBAMATES)
B11B - THIOPHANATES
B11B2 - THIOPHANATE-METHYL
ChemSpider ChemSpider:QGHREAKMXXNCOA-UHFFFAOYSA-N
PubChem SID: 144208877 SID: 144211147 SID: 17388692 SID: 26747352 SID: 26752998 SID: 93576726

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487187



ACToR 23564-05-8
ChEBI 35014
eMolecules 510279
EPA CompTox Dashboard DTXSID1024338
FDA SRS K4N81R84L8
IBM Patent System EAD993B46697FE6F5008976CBBDCB295
KEGG Ligand C14432
Mcule MCULE-7931010931
MolPort MolPort-002-319-280
Nikkaji J3.471A
PubChem 3032791
PubChem: Thomson Pharma 14827283
SureChEMBL SCHEMBL41622
ZINC ZINC000003872305

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