ethyl 2-carbamothioylacetate

• ChemBase ID: 250065
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: C(C(=S)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=S)N
• InChI: InChI=1S/C5H9NO2S/c1-2-8-5(7)3-4(6)9/h2-3H2,1H3,(H2,6,9)
• InChIKey: IBHOWDPRDYMIMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13621-50-6
• MDL Number: MFCD06245286
• PubChem SID: 164305975
• PubChem CID: 2771567

CALCULATED PROPERTIES

• Acid pKa: 11.444654
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.25420728
• LogD (pH = 7.4): 0.25420985
• Log P: 0.2545117
• Molar Refractivity: 38.3186 cm^3
• Polarizability: 15.283272 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18 - 20°C
• Hydrophobicity(logP): 0.06

Product Information

• Purity: 95%