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

• ChemBase ID: 234231
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: C(=O)(CC(=S)N)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)CC(=S)N
• InChI: InChI=1S/C11H14N2OS/c1-2-8-3-5-9(6-4-8)13-11(14)7-10(12)15/h3-6H,2,7H2,1H3,(H2,12,15)(H,13,14)
• InChIKey: ZPZPDXRGQKMBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05266703
• PubChem SID: 164290141
• PubChem CID: 2095701

CALCULATED PROPERTIES

• Acid pKa: 11.799706
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1438894
• LogD (pH = 7.4): 2.143901
• Log P: 2.1441016
• Molar Refractivity: 66.7204 cm^3
• Polarizability: 25.228054 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.557

Product Information

• Purity: 95%