2-[(2-amino-4-methylphenyl)sulfanyl]-N-(2-methylphenyl)acetamide

• ChemBase ID: 273272
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: N(C(=O)CSc1c(cc(cc1)C)N)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CSc1ccc(cc1N)C
• InChI: InChI=1S/C16H18N2OS/c1-11-7-8-15(13(17)9-11)20-10-16(19)18-14-6-4-3-5-12(14)2/h3-9H,10,17H2,1-2H3,(H,18,19)
• InChIKey: JSEXLQWTICFATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-4-methylphenyl)sulfanyl]-N-(2-methylphenyl)acetamide
• IUPAC Traditional name: 2-[(2-amino-4-methylphenyl)sulfanyl]-N-(2-methylphenyl)acetamide
• Synonyms: 2-[(2-amino-4-methylphenyl)sulfanyl]-N-(2-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD12575311
• PubChem SID: 164329182
• PubChem CID: 43302770

CALCULATED PROPERTIES

• Acid pKa: 13.782824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3945155
• LogD (pH = 7.4): 3.400257
• Log P: 3.400331
• Molar Refractivity: 88.1092 cm^3
• Polarizability: 32.52567 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.36

Product Information

• Purity: 95%