2-carbamothioyl-N-(2,4-dimethylphenyl)acetamide

• ChemBase ID: 234462
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)CC(=S)N
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=S)N
• InChI: InChI=1S/C11H14N2OS/c1-7-3-4-9(8(2)5-7)13-11(14)6-10(12)15/h3-5H,6H2,1-2H3,(H2,12,15)(H,13,14)
• InChIKey: XMIYGFOSSBVXSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270909
• PubChem SID: 164290372
• PubChem CID: 2104059

CALCULATED PROPERTIES

• Acid pKa: 11.800245
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.212742
• LogD (pH = 7.4): 2.2127538
• Log P: 2.2129543
• Molar Refractivity: 67.1606 cm^3
• Polarizability: 25.150892 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%