azepane-1-carbothioamide

• ChemBase ID: 285694
• Molecular Formular: C7H14N2S
• Molecular Mass: 158.26446
• Monoisotopic Mass: 158.08776946
• SMILES: C(=S)(N1CCCCCC1)N
• Canonical SMILES: NC(=S)N1CCCCCC1
• InChI: InChI=1S/C7H14N2S/c8-7(10)9-5-3-1-2-4-6-9/h1-6H2,(H2,8,10)
• InChIKey: QSQNPWDEVCHJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepane-1-carbothioamide
• IUPAC Traditional name: azepane-1-carbothioamide
• Synonyms: azepane-1-carbothioamide

Database IDs

• CAS Number: 68881-66-3
• MDL Number: MFCD09055277
• PubChem SID: 180671225
• PubChem CID: 12461285

CALCULATED PROPERTIES

• Acid pKa: 14.782211
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.2683227
• LogD (pH = 7.4): 1.2683227
• Log P: 1.2683227
• Molar Refractivity: 47.6699 cm^3
• Polarizability: 18.610617 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.294

Product Information

• Purity: 95%