3-(2-oxopyrrolidin-1-yl)propanethioamide

• ChemBase ID: 256664
• Molecular Formular: C7H12N2OS
• Molecular Mass: 172.24798
• Monoisotopic Mass: 172.06703401
• SMILES: N1(C(=O)CCC1)CCC(=S)N
• Canonical SMILES: NC(=S)CCN1CCCC1=O
• InChI: InChI=1S/C7H12N2OS/c8-6(11)3-5-9-4-1-2-7(9)10/h1-5H2,(H2,8,11)
• InChIKey: LWBQMVAFKWIQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopyrrolidin-1-yl)propanethioamide
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)propanethioamide
• Synonyms: 3-(2-oxopyrrolidin-1-yl)propanethioamide

Database IDs

• MDL Number: MFCD09949111
• PubChem SID: 164312574
• PubChem CID: 24709419

CALCULATED PROPERTIES

• Acid pKa: 12.820507
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5580352
• LogD (pH = 7.4): -0.5580335
• Log P: -0.5580102
• Molar Refractivity: 47.7517 cm^3
• Polarizability: 18.670933 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.427

Product Information

• Purity: 95%