4-isothiocyanato-N,N-dimethylnaphthalen-1-amine

• ChemBase ID: 100972
• Molecular Formular: C13H12N2S
• Molecular Mass: 228.31278
• Monoisotopic Mass: 228.07211939
• SMILES: c1(c2c(c(N=C=S)cc1)cccc2)N(C)C
• Canonical SMILES: S=C=Nc1ccc(c2c1cccc2)N(C)C
• InChI: InChI=1S/C13H12N2S/c1-15(2)13-8-7-12(14-9-16)10-5-3-4-6-11(10)13/h3-8H,1-2H3
• InChIKey: SMZHGTXTWIAKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N,N-dimethylnaphthalen-1-amine
• IUPAC Traditional name: 4-isothiocyanato-N,N-dimethylnaphthalen-1-amine
• Synonyms: N-(4-isothiocyanato-1-naphthyl)-N,N-dimethylamine

Database IDs

• CAS Number: 29711-79-3
• MDL Number: MFCD00003883
• PubChem SID: 162087151
• PubChem CID: 122465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0672398
• LogD (pH = 7.4): 4.092263
• Log P: 4.092592
• Molar Refractivity: 73.9997 cm^3
• Polarizability: 28.472387 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%