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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1381098
CHEMBL1381098
Compound Name 1-NAPHTHYLISOTHIOCYANATE
ChEMBL Synonyms 1-Naphthyl Isothiocyanate | 1-Naphthylisothiocyanate
Max Phase 0
Trade Names
Molecular Formula C11H7NS

Additional synonyms for CHEMBL1381098 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES S=C=Nc1cccc2ccccc12
Standard InChI InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
Standard InChI Key JBDOSUUXMYMWQH-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Open TG-GATEs
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL1381098

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
185.2 185.0299 3.5 1 44.45 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.38 4.38 2 13 0.5

Structural Alerts

There are 9 structural alerts for CHEMBL1381098. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JBDOSUUXMYMWQH-UHFFFAOYSA-N
PubChem SID: 144207527 SID: 17389184
Wikipedia 1-Naphthylisothiocyanate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1381098



ACToR 551-06-4 29962-76-3
Atlas alpha-naphthylisothiocyanate naphthyl isothiocyanate
ChEBI 35455
eMolecules 592713
EPA CompTox Dashboard DTXSID8025703
FDA SRS HG44814A3V
IBM Patent System EE3902B36FFBEDE34D78FB07355F55FF
Mcule MCULE-2765006563
MolPort MolPort-000-145-793
Nikkaji J1.612H
PubChem 11080
PubChem: Thomson Pharma 14748426
SureChEMBL SCHEMBL419795
ZINC ZINC000000164198

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