2-[(4-aminophenyl)sulfanyl]-N-(3-methylphenyl)propanamide

• ChemBase ID: 36123
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: C(=O)(Nc1cc(ccc1)C)C(Sc1ccc(N)cc1)C
• Canonical SMILES: O=C(C(Sc1ccc(cc1)N)C)Nc1cccc(c1)C
• InChI: InChI=1S/C16H18N2OS/c1-11-4-3-5-14(10-11)18-16(19)12(2)20-15-8-6-13(17)7-9-15/h3-10,12H,17H2,1-2H3,(H,18,19)
• InChIKey: IOBOZATWQHICHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(3-methylphenyl)propanamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-(3-methylphenyl)-propanamide

Database IDs

• MDL Number: MFCD09560913
• PubChem SID: 160999430
• PubChem CID: 20181618

CALCULATED PROPERTIES

• Acid pKa: 13.56508
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4301927
• LogD (pH = 7.4): 3.4553432
• Log P: 3.455674
• Molar Refractivity: 87.5619 cm^3
• Polarizability: 32.600494 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false