3-[2-(ethylsulfanyl)ethyl]-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase ID: 488203
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCCSCC)c(cc1)C
• Canonical SMILES: CCSCCNC(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C14H20N6OS/c1-4-22-8-7-15-14(21)16-12-9-11(6-5-10(12)2)13-17-19-20(3)18-13/h5-6,9H,4,7-8H2,1-3H3,(H2,15,16,21)
• InChIKey: BXTBYODOFJHHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(ethylsulfanyl)ethyl]-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(ethylsulfanyl)ethyl]-1-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• Synonyms: N-[2-(ethylthio)ethyl]-N'-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.410623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9640203
• LogD (pH = 7.4): 2.9640198
• Log P: 2.9640203
• Molar Refractivity: 114.0375 cm^3
• Polarizability: 33.796093 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.67
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6