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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1969562
CHEMBL1969562
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N4S

Additional synonyms for CHEMBL1969562 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCNC(=S)N\N=C\c1cccc(C)n1
Standard InChI InChI=1S/C12H18N4S/c1-3-4-8-13-12(17)16-14-9-11-7-5-6-10(2)1 ...
Download InChI
Standard InChI Key ZIBHAWZAOBJNEG-NTEUORMPSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1969562

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
250.4 250.1252 1.99 5 49.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.66 2.12 3.2 3.19 1 17 0.36

Structural Alerts

There are 9 structural alerts for CHEMBL1969562. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZIBHAWZAOBJNEG-NTEUORMPSA-N
PubChem SID: 515386

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1969562



PubChem 9554756
ZINC ZINC000005782039

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