1-acetylpiperidine-3-carbothioamide

• ChemBase ID: 240531
• Molecular Formular: C8H14N2OS
• Molecular Mass: 186.27456
• Monoisotopic Mass: 186.08268408
• SMILES: N1(C(=O)C)CC(C(=S)N)CCC1
• Canonical SMILES: NC(=S)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C8H14N2OS/c1-6(11)10-4-2-3-7(5-10)8(9)12/h7H,2-5H2,1H3,(H2,9,12)
• InChIKey: RLUZPIUXYSGCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20361519
• PubChem SID: 164296441
• PubChem CID: 64444251

CALCULATED PROPERTIES

• Acid pKa: 12.474397
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2710445
• LogD (pH = 7.4): -0.2710406
• Log P: -0.27099112
• Molar Refractivity: 52.3003 cm^3
• Polarizability: 20.511795 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.508

Product Information

• Purity: 95%