pyrrolidine-2-carbothioamide

• ChemBase ID: 278748
• Molecular Formular: C5H10N2S
• Molecular Mass: 130.2113
• Monoisotopic Mass: 130.05646933
• SMILES: C(=S)(C1NCCC1)N
• Canonical SMILES: NC(=S)C1CCCN1
• InChI: InChI=1S/C5H10N2S/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)
• InChIKey: ROSABALJPUTMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-2-carbothioamide
• IUPAC Traditional name: pyrrolidine-2-carbothioamide
• Synonyms: pyrrolidine-2-carbothioamide

Database IDs

• MDL Number: MFCD19982621
• PubChem SID: 164334658
• PubChem CID: 14019680

CALCULATED PROPERTIES

• Acid pKa: 10.882238
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -3.2361777
• LogD (pH = 7.4): -3.0141592
• Log P: 0.14155425
• Molar Refractivity: 37.8774 cm^3
• Polarizability: 15.318579 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.273

Product Information

• Purity: 95%