methyl 2-carbamothioylacetate

• ChemBase ID: 255251
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: C(C(=S)N)C(=O)OC
• Canonical SMILES: COC(=O)CC(=S)N
• InChI: InChI=1S/C4H7NO2S/c1-7-4(6)2-3(5)8/h2H2,1H3,(H2,5,8)
• InChIKey: DVXKSWIBOSXJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-carbamothioylacetate
• IUPAC Traditional name: methyl 2-carbamothioylacetate
• Synonyms: methyl 3-amino-3-thioxopropanoate

Database IDs

• MDL Number: MFCD02101412
• PubChem SID: 164311161
• PubChem CID: 3035269

CALCULATED PROPERTIES

• Acid pKa: 11.563856
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.102600455
• LogD (pH = 7.4): -0.10258861
• Log P: -0.10229624
• Molar Refractivity: 33.57 cm^3
• Polarizability: 13.449 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): -0.469

Product Information

• Purity: 95%