ethyl N-(methylcarbamothioyl)carbamate

• ChemBase ID: 57919
• Molecular Formular: C5H10N2O2S
• Molecular Mass: 162.2101
• Monoisotopic Mass: 162.04629857
• SMILES: N(C(=S)NC)C(=O)OCC
• Canonical SMILES: CCOC(=O)NC(=S)NC
• InChI: InChI=1S/C5H10N2O2S/c1-3-9-5(8)7-4(10)6-2/h3H2,1-2H3,(H2,6,7,8,10)
• InChIKey: ZVSZDIQLSVMMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(methylcarbamothioyl)carbamate
• IUPAC Traditional name: ethyl N-(methylcarbamothioyl)carbamate
• Synonyms: Ethyl [(methylamino)carbonothioyl]carbamate

Database IDs

• MDL Number: MFCD13248748
• PubChem SID: 162062682
• PubChem CID: 45032345

CALCULATED PROPERTIES

• Acid pKa: 8.630754
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.7140637
• LogD (pH = 7.4): 0.68986577
• Log P: 0.7144192
• Molar Refractivity: 41.9683 cm^3
• Polarizability: 16.440771 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false