2-(azepan-1-ylmethyl)benzene-1-carbothioamide

• ChemBase ID: 282525
• Molecular Formular: C14H20N2S
• Molecular Mass: 248.387
• Monoisotopic Mass: 248.13471965
• SMILES: C(=S)(c1c(CN2CCCCCC2)cccc1)N
• Canonical SMILES: NC(=S)c1ccccc1CN1CCCCCC1
• InChI: InChI=1S/C14H20N2S/c15-14(17)13-8-4-3-7-12(13)11-16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-11H2,(H2,15,17)
• InChIKey: LYDPDWOGARBLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-ylmethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 2-(azepan-1-ylmethyl)benzenecarbothioamide
• Synonyms: 2-(azepan-1-ylmethyl)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD09944960
• PubChem SID: 180668056
• PubChem CID: 24705548

CALCULATED PROPERTIES

• Acid pKa: 12.505844
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.38863522
• LogD (pH = 7.4): 1.0132434
• Log P: 2.9500873
• Molar Refractivity: 78.413 cm^3
• Polarizability: 30.272358 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%