ethyl 2-carbamothioyl-2-methylacetate

• ChemBase ID: 245896
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: C(C(=S)N)(C(=O)OCC)C
• Canonical SMILES: CC(C(=S)N)C(=O)OCC
• InChI: InChI=1S/C6H11NO2S/c1-3-9-6(8)4(2)5(7)10/h4H,3H2,1-2H3,(H2,7,10)
• InChIKey: LSQDXOUJTRKJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamothioyl-2-methylacetate
• IUPAC Traditional name: ethyl 2-carbamothioyl-2-methylacetate
• Synonyms: ethyl 2-carbamothioyl-2-methylacetate

Database IDs

• MDL Number: MFCD20694180
• PubChem SID: 164301806
• PubChem CID: 11819343

CALCULATED PROPERTIES

• Acid pKa: 11.367333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7969525
• LogD (pH = 7.4): 0.7969846
• Log P: 0.797498
• Molar Refractivity: 42.8931 cm^3
• Polarizability: 17.120329 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.369

Product Information

• Purity: 95%