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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1969741
CHEMBL1969741
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N2OS2

Additional synonyms for CHEMBL1969741 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)N1CSC(=S)N(Cc2occc2)C1
Standard InChI InChI=1S/C12H18N2OS2/c1-12(2,3)14-8-13(11(16)17-9-14)7-10-5- ...
Download InChI
Standard InChI Key ZWCGEVMKYKXCAS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1969741

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
270.4 270.0861 3.13 2 19.62 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.12 2.72 2.72 1 17 0.77

Structural Alerts

There are 3 structural alerts for CHEMBL1969741. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZWCGEVMKYKXCAS-UHFFFAOYSA-N
PubChem SID: 531012

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1969741



eMolecules 5439995
Mcule MCULE-5466917952
PubChem 399774

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