propan-2-yl 2-carbamothioylacetate

• ChemBase ID: 256904
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: C(=O)(CC(=S)N)OC(C)C
• Canonical SMILES: CC(OC(=O)CC(=S)N)C
• InChI: InChI=1S/C6H11NO2S/c1-4(2)9-6(8)3-5(7)10/h4H,3H2,1-2H3,(H2,7,10)
• InChIKey: UQUXDPDNKFPACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-carbamothioylacetate
• IUPAC Traditional name: isopropyl 2-carbamothioylacetate
• Synonyms: isopropyl 3-amino-3-thioxopropanoate

Database IDs

• MDL Number: MFCD09046723
• PubChem SID: 164312814
• PubChem CID: 16774345

CALCULATED PROPERTIES

• Acid pKa: 11.294106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9041153
• LogD (pH = 7.4): 0.9041019
• Log P: 0.6710867
• Molar Refractivity: 42.7374 cm^3
• Polarizability: 17.119919 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 0.589

Product Information

• Purity: 95%