3-methylpiperidine-1-carbothioamide

• ChemBase ID: 261638
• Molecular Formular: C7H14N2S
• Molecular Mass: 158.26446
• Monoisotopic Mass: 158.08776946
• SMILES: N1(C(=S)N)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=S)N
• InChI: InChI=1S/C7H14N2S/c1-6-3-2-4-9(5-6)7(8)10/h6H,2-5H2,1H3,(H2,8,10)
• InChIKey: FBICUCVLNVRHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidine-1-carbothioamide
• IUPAC Traditional name: 3-methylpiperidine-1-carbothioamide
• Synonyms: 3-methylpiperidine-1-carbothioamide

Database IDs

• MDL Number: MFCD09736446
• PubChem SID: 164317548
• PubChem CID: 16789676

CALCULATED PROPERTIES

• Acid pKa: 14.778273
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.1887268
• LogD (pH = 7.4): 1.1887268
• Log P: 1.1887268
• Molar Refractivity: 47.5405 cm^3
• Polarizability: 18.610622 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.254

Product Information

• Purity: 95%