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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333141
CHEMBL2333141
Compound Name THIOMORPHOLINE
ChEMBL Synonyms Thiomorpholine
Max Phase 0
Trade Names
Molecular Formula C4H9NS

Additional synonyms for CHEMBL2333141 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CSCCN1
Standard InChI InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2
Standard InChI Key BRNULMACUQOKMR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333141

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
103.2 103.0456 0.32 0 12.03 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.13 -.98 -2.7 0 6 0.47

Structural Alerts

There are no structural alerts for CHEMBL2333141

Compound Cross References

ChemSpider ChemSpider:BRNULMACUQOKMR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333141



ACToR 123-90-0
BindingDB 50428736
Brenda 95176
ChEBI 36392
ChemicalBook CB3266519
eMolecules 487039
EPA CompTox Dashboard DTXSID80153826
FDA SRS 3A8R61G6QV
IBM Patent System 28BE001926705C7E0AEAB8C5F98414CB
Mcule MCULE-8670233998
MolPort MolPort-000-158-642
Nikkaji J5.545J
NMRShiftDB 10016071
PubChem 67164
PubChem: Thomson Pharma 14891422
SureChEMBL SCHEMBL2273
ZINC ZINC000001847752

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