2-[(4-aminophenyl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide

• ChemBase ID: 36122
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)C(Sc1ccc(N)cc1)C
• Canonical SMILES: O=C(C(Sc1ccc(cc1)N)C)Nc1cc(C)ccc1C
• InChI: InChI=1S/C17H20N2OS/c1-11-4-5-12(2)16(10-11)19-17(20)13(3)21-15-8-6-14(18)7-9-15/h4-10,13H,18H2,1-3H3,(H,19,20)
• InChIKey: JSCMKUJKOLIUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-(2,5-dimethylphenyl)-propanamide

Database IDs

• MDL Number: MFCD09560997
• PubChem SID: 160999429
• PubChem CID: 20181759

CALCULATED PROPERTIES

• Acid pKa: 13.691145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9434617
• LogD (pH = 7.4): 3.9687626
• Log P: 3.9690952
• Molar Refractivity: 92.6031 cm^3
• Polarizability: 34.366592 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