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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL500557
CHEMBL500557
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H9N3S

Additional synonyms for CHEMBL500557 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=NNC(=S)N)C
Standard InChI InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)
Standard InChI Key FQUDPIIGGVBZEQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL500557

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
131.2 131.0517 0.11 2 82.5 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.2 3.43 .4 .4 0 8 0.32

Structural Alerts

There are 9 structural alerts for CHEMBL500557. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FQUDPIIGGVBZEQ-UHFFFAOYSA-N
PubChem SID: 251919796
Wikipedia Acetone_thiosemicarbazone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL500557



ACToR 1752-30-3
BindingDB 50268197
Brenda 25433
eMolecules 2724201
EPA CompTox Dashboard DTXSID6044480
FDA SRS C3U604L47F
IBM Patent System 7A56F6C2CA4B85D7246BFB2DDA696B0B
Mcule MCULE-1116177945
MolPort MolPort-000-248-705
Nikkaji J38.356B
PubChem 2770166
PubChem: Thomson Pharma 16032065
SureChEMBL SCHEMBL233447 SCHEMBL19063125
ZINC ZINC000003865048

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