N-(2-carbamothioylethyl)acetamide

• ChemBase ID: 241334
• Molecular Formular: C5H10N2OS
• Molecular Mass: 146.2107
• Monoisotopic Mass: 146.05138395
• SMILES: C(=S)(CCNC(=O)C)N
• Canonical SMILES: CC(=O)NCCC(=S)N
• InChI: InChI=1S/C5H10N2OS/c1-4(8)7-3-2-5(6)9/h2-3H2,1H3,(H2,6,9)(H,7,8)
• InChIKey: DQSVHFVQJNFOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-carbamothioylethyl)acetamide
• IUPAC Traditional name: N-(2-carbamothioylethyl)acetamide
• Synonyms: N-(2-carbamothioylethyl)acetamide

Database IDs

• MDL Number: MFCD16300813
• PubChem SID: 164297244
• PubChem CID: 14023638

CALCULATED PROPERTIES

• Acid pKa: 12.82411
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.008714
• LogD (pH = 7.4): -1.0087124
• Log P: -1.0086893
• Molar Refractivity: 39.9597 cm^3
• Polarizability: 15.717204 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -1.028

Product Information

• Purity: 95%