2-carbamothioyl-N-(4-methylphenyl)acetamide

• ChemBase ID: 232553
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: C(=O)(CC(=S)N)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CC(=S)N
• InChI: InChI=1S/C10H12N2OS/c1-7-2-4-8(5-3-7)12-10(13)6-9(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
• InChIKey: SXXPRNOXALFYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamothioyl-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-carbamothioyl-N-(4-methylphenyl)acetamide
• Synonyms: 3-amino-N-(4-methylphenyl)-3-thioxopropanamide

Database IDs

• MDL Number: MFCD00778304
• PubChem SID: 164288463
• PubChem CID: 912883

CALCULATED PROPERTIES

• Acid pKa: 11.7998295
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6993208
• LogD (pH = 7.4): 1.6993324
• Log P: 1.699533
• Molar Refractivity: 62.1194 cm^3
• Polarizability: 23.384665 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%