N-(4-isothiocyanatophenyl)-2-methoxyaniline

• ChemBase ID: 310485
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: C(=Nc1ccc(Nc2c(OC)cccc2)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)Nc1ccccc1OC
• InChI: InChI=1S/C14H12N2OS/c1-17-14-5-3-2-4-13(14)16-12-8-6-11(7-9-12)15-10-18/h2-9,16H,1H3
• InChIKey: VNYQEDMRGWHBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-isothiocyanatophenyl)-2-methoxyaniline
• IUPAC Traditional name: N-(4-isothiocyanatophenyl)-2-methoxyaniline
• Synonyms: (4-isothiocyanatophenyl)(2-methoxyphenyl)amine

Database IDs

• CAS Number: 915919-57-2
• MDL Number: MFCD08060078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.277314
• LogD (pH = 7.4): 4.2773256
• Log P: 4.2773256
• Molar Refractivity: 78.0703 cm^3
• Polarizability: 29.292587 Å^3
• Polar Surface Area: 33.62 Å^2