N-(2-carbamothioylethyl)-N-(propan-2-yl)acetamide

• ChemBase ID: 243225
• Molecular Formular: C8H16N2OS
• Molecular Mass: 188.29044
• Monoisotopic Mass: 188.09833414
• SMILES: N(C(=O)C)(CCC(=S)N)C(C)C
• Canonical SMILES: NC(=S)CCN(C(=O)C)C(C)C
• InChI: InChI=1S/C8H16N2OS/c1-6(2)10(7(3)11)5-4-8(9)12/h6H,4-5H2,1-3H3,(H2,9,12)
• InChIKey: FZVWNYZQQDSBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16106769
• PubChem SID: 164299135
• PubChem CID: 61585089

CALCULATED PROPERTIES

• Acid pKa: 12.820346
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.011655528
• LogD (pH = 7.4): -0.01165353
• Log P: -0.011630202
• Molar Refractivity: 54.0238 cm^3
• Polarizability: 21.239994 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.211

Product Information

• Purity: 95%