4-isothiocyanato-N-phenylaniline

• ChemBase ID: 58039
• Molecular Formular: C13H10N2S
• Molecular Mass: 226.2969
• Monoisotopic Mass: 226.05646933
• SMILES: C(=Nc1ccc(Nc2ccccc2)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C13H10N2S/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,15H
• InChIKey: DEDBCNNOSGFINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-phenylaniline
• IUPAC Traditional name: 4-isothiocyanodiphenyl amine
• Synonyms: (4-Isothiocyanatophenyl)phenylamine

Database IDs

• MDL Number: MFCD03759880
• PubChem SID: 162062802
• PubChem CID: 3950928

CALCULATED PROPERTIES

• Acid pKa: 19.942991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.43499
• LogD (pH = 7.4): 4.4349966
• Log P: 4.4349966
• Molar Refractivity: 71.6071 cm^3
• Polarizability: 26.809357 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false