1-carbamothioyl-N-ethylformamide

• ChemBase ID: 278718
• Molecular Formular: C4H8N2OS
• Molecular Mass: 132.18412
• Monoisotopic Mass: 132.03573389
• SMILES: C(=S)(C(=O)NCC)N
• Canonical SMILES: CCNC(=O)C(=S)N
• InChI: InChI=1S/C4H8N2OS/c1-2-6-4(7)3(5)8/h2H2,1H3,(H2,5,8)(H,6,7)
• InChIKey: RLYBUVDWOWNEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamothioyl-N-ethylformamide
• IUPAC Traditional name: 1-carbamothioyl-N-ethylformamide
• Synonyms: 2-amino-N-ethyl-2-thioxoacetamide

Database IDs

• MDL Number: MFCD18971295
• PubChem SID: 164334628
• PubChem CID: 5365446

CALCULATED PROPERTIES

• Acid pKa: 10.010396
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.40757126
• LogD (pH = 7.4): -0.40663454
• Log P: -0.4072832
• Molar Refractivity: 35.7192 cm^3
• Polarizability: 13.893702 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.524

Product Information

• Purity: 95%