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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1230528
CHEMBL1230528
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H6N2OS

Additional synonyms for CHEMBL1230528 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCc1cn2ccsc2n1
Standard InChI InChI=1S/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h1-3,9H,4H2
Standard InChI Key GBUTVPCKMACQMG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1230528

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
154.2 154.0201 0.89 1 37.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.45 6.44 .31 .26 2 10 0.66

Structural Alerts

There are no structural alerts for CHEMBL1230528

Compound Cross References

ChemSpider ChemSpider:GBUTVPCKMACQMG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1230528



ACToR 349480-74-6
BindingDB 50443773
eMolecules 725605
EPA CompTox Dashboard DTXSID80406900
IBM Patent System BC9F782EB319CEEBE7B12499DB7D4596
MolPort MolPort-000-142-940
Nikkaji J3.224.934E
PDBe 717
PubChem 4961267
SureChEMBL SCHEMBL12338477
ZINC ZINC000004262675

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