N-(1-carbamothioylcyclopentyl)benzamide

• ChemBase ID: 274462
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: N(C(=O)c1ccccc1)C1(C(=S)N)CCCC1
• Canonical SMILES: O=C(c1ccccc1)NC1(CCCC1)C(=S)N
• InChI: InChI=1S/C13H16N2OS/c14-12(17)13(8-4-5-9-13)15-11(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H2,14,17)(H,15,16)
• InChIKey: PGWLZBRWEMQHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13339675
• PubChem SID: 164330372
• PubChem CID: 54593177

CALCULATED PROPERTIES

• Acid pKa: 11.272689
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1906533
• LogD (pH = 7.4): 2.1907053
• Log P: 2.1913214
• Molar Refractivity: 72.3838 cm^3
• Polarizability: 28.05449 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): 1.697

Product Information

• Purity: 95%