ethyl N-(pyrrolidine-1-carbothioyl)carbamate

• ChemBase ID: 57929
• Molecular Formular: C8H14N2O2S
• Molecular Mass: 202.27396
• Monoisotopic Mass: 202.0775987
• SMILES: C(=S)(NC(=O)OCC)N1CCCC1
• Canonical SMILES: CCOC(=O)NC(=S)N1CCCC1
• InChI: InChI=1S/C8H14N2O2S/c1-2-12-8(11)9-7(13)10-5-3-4-6-10/h2-6H2,1H3,(H,9,11,13)
• InChIKey: QTNVDVQOFXZZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(pyrrolidine-1-carbothioyl)carbamate
• IUPAC Traditional name: ethyl N-(pyrrolidine-1-carbothioyl)carbamate
• Synonyms: Ethyl (pyrrolidin-1-ylcarbonothioyl)carbamate

Database IDs

• MDL Number: MFCD00123915
• PubChem SID: 162062692
• PubChem CID: 2824558

CALCULATED PROPERTIES

• Acid pKa: 8.58237
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3435376
• LogD (pH = 7.4): 1.316579
• Log P: 1.3438927
• Molar Refractivity: 54.406 cm^3
• Polarizability: 21.225601 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false