2-carbamothioyl-N-(2-methoxyphenyl)acetamide

• ChemBase ID: 232561
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: C(=O)(Nc1c(OC)cccc1)CC(=S)N
• Canonical SMILES: COc1ccccc1NC(=O)CC(=S)N
• InChI: InChI=1S/C10H12N2O2S/c1-14-8-5-3-2-4-7(8)12-10(13)6-9(11)15/h2-5H,6H2,1H3,(H2,11,15)(H,12,13)
• InChIKey: KEINGNTXFINYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04617229
• PubChem SID: 164288471
• PubChem CID: 2771346

CALCULATED PROPERTIES

• Acid pKa: 11.6764965
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.028228
• LogD (pH = 7.4): 1.0282342
• Log P: 1.0284404
• Molar Refractivity: 63.5414 cm^3
• Polarizability: 24.135485 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.014

Product Information

• Purity: 95%