N-(1-carbamothioylcyclohexyl)benzamide

• ChemBase ID: 274042
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: N(C(=O)c1ccccc1)C1(C(=S)N)CCCCC1
• Canonical SMILES: O=C(c1ccccc1)NC1(CCCCC1)C(=S)N
• InChI: InChI=1S/C14H18N2OS/c15-13(18)14(9-5-2-6-10-14)16-12(17)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H2,15,18)(H,16,17)
• InChIKey: KBJXQMBFCQNPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamothioylcyclohexyl)benzamide
• IUPAC Traditional name: N-(1-carbamothioylcyclohexyl)benzamide
• Synonyms: N-(1-carbamothioylcyclohexyl)benzamide

Database IDs

• MDL Number: MFCD16371107
• PubChem SID: 164329952
• PubChem CID: 51975177

CALCULATED PROPERTIES

• Acid pKa: 11.272689
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.635222
• LogD (pH = 7.4): 2.635274
• Log P: 2.6358902
• Molar Refractivity: 76.9848 cm^3
• Polarizability: 29.898666 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%