N-(4-isothiocyanatophenyl)-2-methylaniline

• ChemBase ID: 310486
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: C(=Nc1ccc(Nc2c(C)cccc2)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)Nc1ccccc1C
• InChI: InChI=1S/C14H12N2S/c1-11-4-2-3-5-14(11)16-13-8-6-12(7-9-13)15-10-17/h2-9,16H,1H3
• InChIKey: ASNPTBYEFNDWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-isothiocyanatophenyl)-2-methylaniline
• IUPAC Traditional name: N-(4-isothiocyanatophenyl)-2-methylaniline
• Synonyms: (4-isothiocyanatophenyl)(2-methylphenyl)amine

Database IDs

• MDL Number: MFCD09055395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.948412
• LogD (pH = 7.4): 4.948418
• Log P: 4.948418
• Molar Refractivity: 76.6483 cm^3
• Polarizability: 28.575327 Å^3
• Polar Surface Area: 24.39 Å^2