2-(2-methylpiperidin-1-yl)ethanethioamide

• ChemBase ID: 259689
• Molecular Formular: C8H16N2S
• Molecular Mass: 172.29104
• Monoisotopic Mass: 172.10341952
• SMILES: N1(CC(=S)N)C(C)CCCC1
• Canonical SMILES: NC(=S)CN1CCCCC1C
• InChI: InChI=1S/C8H16N2S/c1-7-4-2-3-5-10(7)6-8(9)11/h7H,2-6H2,1H3,(H2,9,11)
• InChIKey: DSDUMJBZNKJMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09941969
• PubChem SID: 164315599
• PubChem CID: 24702772

CALCULATED PROPERTIES

• Acid pKa: 12.034394
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.433929
• LogD (pH = 7.4): -1.4820527
• Log P: 1.0180209
• Molar Refractivity: 52.4466 cm^3
• Polarizability: 20.856377 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%