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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12611
CHEMBL12611
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H17N3S2

Additional synonyms for CHEMBL12611 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\N=C(/S)\NCCSCc1cc2ccccc2[nH]1
Standard InChI InChI=1S/C13H17N3S2/c1-14-13(17)15-6-7-18-9-11-8-10-4-2-3-5- ...
Download InChI
Standard InChI Key SDEAVRYFSQAMQJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12611

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
279.4 279.0864 2.91 5 40.18 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 15.54 2.94 .45 2 18 0.34

Structural Alerts

There are 10 structural alerts for CHEMBL12611. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SDEAVRYFSQAMQJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12611



PubChem 44267939
ZINC ZINC000040465076

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