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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1078613
CHEMBL1078613
Compound Name TETRABUTYLAMMONIUM THIOCYANATE
ChEMBL Synonyms Tetrabutylammonium Thiocyanate
Max Phase 0
Trade Names
Molecular Formula C17H36N2S

Additional synonyms for CHEMBL1078613 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC[N+](CCCC)(CCCC)CCCC.[S-]C#N
Standard InChI InChI=1S/C16H36N.CHNS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12 ...
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Standard InChI Key RSHBFZCIFFBTEW-UHFFFAOYSA-M

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1078613

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
242.5 242.2842 5 12 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.98 -1.98 0 17 0.42

Structural Alerts

There are 2 structural alerts for CHEMBL1078613. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RSHBFZCIFFBTEW-UHFFFAOYSA-M
Wikipedia Sodium_thiocyanate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1078613



ACToR 3674-54-2
eMolecules 10679514
EPA CompTox Dashboard DTXSID40190196
PubChem 3014224
PubChem: Thomson Pharma 16000013
SureChEMBL SCHEMBL227484

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