N-phenylpiperidine-1-carbothioamide

• ChemBase ID: 257964
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: C(=S)(N1CCCCC1)Nc1ccccc1
• Canonical SMILES: S=C(N1CCCCC1)Nc1ccccc1
• InChI: InChI=1S/C12H16N2S/c15-12(14-9-5-2-6-10-14)13-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,15)
• InChIKey: VYTYEDNCIFTZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylpiperidine-1-carbothioamide
• IUPAC Traditional name: N-phenylpiperidine-1-carbothioamide
• Synonyms: N-phenylpiperidine-1-carbothioamide

Database IDs

• MDL Number: MFCD00023714
• PubChem SID: 164313874
• PubChem CID: 698365

CALCULATED PROPERTIES

• Acid pKa: 9.406842
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0649474
• LogD (pH = 7.4): 3.0609572
• Log P: 3.0649984
• Molar Refractivity: 69.524 cm^3
• Polarizability: 26.390644 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.99

Product Information

• Purity: 95%