1-[3-(1H-1,3-benzodiazol-2-ylsulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 260771
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCCSc1nc2c([nH]1)cccc2
• Canonical SMILES: O=c1[nH]c2c(n1CCCSc1nc3c([nH]1)cccc3)cccc2
• InChI: InChI=1S/C17H16N4OS/c22-17-20-14-8-3-4-9-15(14)21(17)10-5-11-23-16-18-12-6-1-2-7-13(12)19-16/h1-4,6-9H,5,10-11H2,(H,18,19)(H,20,22)
• InChIKey: KXUAVMXSHQUICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-ylsulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-ylsulfanyl)propyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[3-(1H-1,3-benzodiazol-2-ylsulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD03711151
• PubChem SID: 164316681
• PubChem CID: 2685758

CALCULATED PROPERTIES

• Acid pKa: 10.477189
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5238824
• LogD (pH = 7.4): 3.546418
• Log P: 3.5470366
• Molar Refractivity: 93.257 cm^3
• Polarizability: 36.26644 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.384

Product Information

• Purity: 95%