3-(piperidin-1-yl)propanethioamide

• ChemBase ID: 257038
• Molecular Formular: C8H16N2S
• Molecular Mass: 172.29104
• Monoisotopic Mass: 172.10341952
• SMILES: C(=S)(CCN1CCCCC1)N
• Canonical SMILES: NC(=S)CCN1CCCCC1
• InChI: InChI=1S/C8H16N2S/c9-8(11)4-7-10-5-2-1-3-6-10/h1-7H2,(H2,9,11)
• InChIKey: JJGDQVVOQMYENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)propanethioamide
• IUPAC Traditional name: 3-(piperidin-1-yl)propanethioamide
• Synonyms: 3-piperidin-1-ylpropanethioamide

Database IDs

• MDL Number: MFCD08558316
• PubChem SID: 164312948
• PubChem CID: 19616740

CALCULATED PROPERTIES

• Acid pKa: 12.829084
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.613679
• LogD (pH = 7.4): -1.6583956
• Log P: 0.8384586
• Molar Refractivity: 52.7272 cm^3
• Polarizability: 20.854424 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%