N-(4-isothiocyanatophenyl)-3-methylaniline

• ChemBase ID: 310487
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: C(=Nc1ccc(Nc2cc(ccc2)C)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)Nc1cccc(c1)C
• InChI: InChI=1S/C14H12N2S/c1-11-3-2-4-14(9-11)16-13-7-5-12(6-8-13)15-10-17/h2-9,16H,1H3
• InChIKey: IKNZSUFASUBAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-isothiocyanatophenyl)-3-methylaniline
• IUPAC Traditional name: N-(4-isothiocyanatophenyl)-3-methylaniline
• Synonyms: (4-isothiocyanatophenyl)(3-methylphenyl)amine

Database IDs

• CAS Number: 27174-03-4
• MDL Number: MFCD08060079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.948411
• LogD (pH = 7.4): 4.948418
• Log P: 4.948418
• Molar Refractivity: 76.6483 cm^3
• Polarizability: 28.575193 Å^3
• Polar Surface Area: 24.39 Å^2