N-(4-carbamothioylphenyl)-2-cyclopentylacetamide

• ChemBase ID: 271499
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: C(=S)(c1ccc(NC(=O)CC2CCCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=S)N)CC1CCCC1
• InChI: InChI=1S/C14H18N2OS/c15-14(18)11-5-7-12(8-6-11)16-13(17)9-10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H2,15,18)(H,16,17)
• InChIKey: KXHGXULXUGWQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamothioylphenyl)-2-cyclopentylacetamide
• IUPAC Traditional name: N-(4-carbamothioylphenyl)-2-cyclopentylacetamide
• Synonyms: N-(4-carbamothioylphenyl)-2-cyclopentylacetamide

Database IDs

• MDL Number: MFCD09931274
• PubChem SID: 164327409
• PubChem CID: 24692892

CALCULATED PROPERTIES

• Acid pKa: 12.507495
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.8090012
• LogD (pH = 7.4): 2.8090038
• Log P: 2.8090012
• Molar Refractivity: 79.1666 cm^3
• Polarizability: 29.895437 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.753

Product Information

• Purity: 95%