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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

Structural Alerts

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

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

Compound Cross References

ChemSpider ChemSpider:FQUDPIIGGVBZEQ-UHFFFAOYSA-N
Wikipedia Acetone_thiosemicarbazone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL500557



ACToR 1752-30-3
BindingDB 50268197
eMolecules 2724201
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
ZINC ZINC03865048

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