ethyl N-propanethioylcarbamate

• ChemBase ID: 168329
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: C(=O)(NC(=S)CC)OCC
• Canonical SMILES: CCOC(=O)NC(=S)CC
• InChI: InChI=1S/C6H11NO2S/c1-3-5(10)7-6(8)9-4-2/h3-4H2,1-2H3,(H,7,8,10)
• InChIKey: CZKMJBWLRLQYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-propanethioylcarbamate
• IUPAC Traditional name: ethyl N-propanethioylcarbamate
• Synonyms: (1-Thioxopropyl)carbamic Acid Ethyl Ester; N-(Ethoxycarbonyl)thiopropionamide

Database IDs

• CAS Number: 59812-12-3
• PubChem SID: 162262461
• PubChem CID: 3653972

CALCULATED PROPERTIES

• Acid pKa: 8.73675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5245755
• LogD (pH = 7.4): 1.505499
• Log P: 1.5248245
• Molar Refractivity: 43.0218 cm^3
• Polarizability: 17.122654 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - E891630

Used in the preparation of urea and carbamate derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitors.