2-(pyrrolidin-1-yl)ethanethioamide

• ChemBase ID: 259395
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: N1(CC(=S)N)CCCC1
• Canonical SMILES: NC(=S)CN1CCCC1
• InChI: InChI=1S/C6H12N2S/c7-6(9)5-8-3-1-2-4-8/h1-5H2,(H2,7,9)
• InChIKey: QCKBBLGKMHPCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)ethanethioamide
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)ethanethioamide
• Synonyms: 2-(pyrrolidin-1-yl)ethanethioamide

Database IDs

• MDL Number: MFCD09939476
• PubChem SID: 164315305
• PubChem CID: 13121968

CALCULATED PROPERTIES

• Acid pKa: 12.03463
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.2821512
• LogD (pH = 7.4): -2.2398074
• Log P: 0.1568772
• Molar Refractivity: 43.4268 cm^3
• Polarizability: 17.164019 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.411

Product Information

• Purity: 95%