3-[3-(methylsulfanyl)propyl]-1-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase ID: 368898
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: n1c([nH]c2c1cc(NC(=O)NCCCSC)cc2)C(C)C
• Canonical SMILES: CSCCCNC(=O)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C15H22N4OS/c1-10(2)14-18-12-6-5-11(9-13(12)19-14)17-15(20)16-7-4-8-21-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19)(H2,16,17,20)
• InChIKey: WNYDQLIMAUVEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methylsulfanyl)propyl]-1-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC Traditional name: 1-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-3-[3-(methylsulfanyl)propyl]urea
• Synonyms: N-(2-isopropyl-1H-benzimidazol-5-yl)-N'-[3-(methylthio)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351374
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.175927
• LogD (pH = 7.4): 2.7449832
• Log P: 2.7621682
• Molar Refractivity: 88.8843 cm^3
• Polarizability: 34.689346 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.47
• LOG S: -3.54
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6