pyrrolidine-1-carbothioamide

• ChemBase ID: 57928
• Molecular Formular: C5H10N2S
• Molecular Mass: 130.2113
• Monoisotopic Mass: 130.05646933
• SMILES: C(=S)(N1CCCC1)N
• Canonical SMILES: NC(=S)N1CCCC1
• InChI: InChI=1S/C5H10N2S/c6-5(8)7-3-1-2-4-7/h1-4H2,(H2,6,8)
• InChIKey: DJQOGYTZMZEXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-1-carbothioamide
• IUPAC Traditional name: pyrrolidine-1-carbothioamide
• Synonyms: Pyrrolidine-1-carbothioamide

Database IDs

• CAS Number: 40398-36-5
• MDL Number: MFCD00178436
• PubChem SID: 162062691
• PubChem CID: 1559568

CALCULATED PROPERTIES

• Acid pKa: 14.782188
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.37918526
• LogD (pH = 7.4): 0.37918526
• Log P: 0.37918532
• Molar Refractivity: 38.4679 cm^3
• Polarizability: 14.92114 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Partition Coefficient: 0.19
• Hydrophobicity(logP): 0.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%