N-(2-carbamothioylethyl)-N-ethylacetamide

• ChemBase ID: 243226
• Molecular Formular: C7H14N2OS
• Molecular Mass: 174.26386
• Monoisotopic Mass: 174.08268408
• SMILES: C(=O)(N(CCC(=S)N)CC)C
• Canonical SMILES: CCN(C(=O)C)CCC(=S)N
• InChI: InChI=1S/C7H14N2OS/c1-3-9(6(2)10)5-4-7(8)11/h3-5H2,1-2H3,(H2,8,11)
• InChIKey: VPDWTPNMTGOXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16049149
• PubChem SID: 164299136
• PubChem CID: 61576227

CALCULATED PROPERTIES

• Acid pKa: 12.820512
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.42823035
• LogD (pH = 7.4): -0.42822856
• Log P: -0.42820522
• Molar Refractivity: 49.605 cm^3
• Polarizability: 19.398024 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): -0.098

Product Information

• Purity: 95%