4-isothiocyanato-N-(4-methoxyphenyl)aniline

• ChemBase ID: 310484
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: C(=Nc1ccc(Nc2ccc(cc2)OC)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C14H12N2OS/c1-17-14-8-6-13(7-9-14)16-12-4-2-11(3-5-12)15-10-18/h2-9,16H,1H3
• InChIKey: RTIKESPGXBFRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-(4-methoxyphenyl)aniline
• IUPAC Traditional name: 4-isothiocyanato-N-(4-methoxyphenyl)aniline
• Synonyms: (4-isothiocyanatophenyl)(4-methoxyphenyl)amine

Database IDs

• CAS Number: 27163-30-0
• MDL Number: MFCD08060077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2772956
• LogD (pH = 7.4): 4.277325
• Log P: 4.2773256
• Molar Refractivity: 78.0703 cm^3
• Polarizability: 29.290688 Å^3
• Polar Surface Area: 33.62 Å^2