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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL224633
CHEMBL224633
Compound Name RHODANINE
ChEMBL Synonyms Rhodanine
Max Phase 0
Trade Names
Molecular Formula C3H3NOS2

Additional synonyms for CHEMBL224633 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CSC(=S)N1
Standard InChI InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
Standard InChI Key KIWUVOGUEXMXSV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL224633

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
133.2 132.9656 0.13 0 29.1 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.2 - .89 -.9 0 7 0.48

Structural Alerts

There are 5 structural alerts for CHEMBL224633. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KIWUVOGUEXMXSV-UHFFFAOYSA-N
PubChem SID: 49674673 SID: 57260772 SID: 68627
Wikipedia Rhodanine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL224633



ACToR 38895-62-4 141-84-4
BindingDB 50059085
Brenda 31935
ChEBI 8830
ChemicalBook CB7240478
eMolecules 479355
EPA CompTox Dashboard DTXSID4026002
FDA SRS 7O50LKL2G8
KEGG Ligand C07280
Mcule MCULE-8840169234
MolPort MolPort-000-869-478
Nikkaji J5.808D
NMRShiftDB 10009296
PubChem 1201546
PubChem: Thomson Pharma 14891528
SureChEMBL SCHEMBL55625
ZINC ZINC000003875936

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