1-(4-ethoxy-2-fluorophenyl)-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea

• ChemBase ID: 855547
• Molecular Formular: C15H19FN4O2S2
• Molecular Mass: 370.4653632
• Monoisotopic Mass: 370.09334609
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H19FN4O2S2/c1-3-22-11-5-6-13(12(16)9-11)18-14(21)17-7-4-8-23-15-20-19-10(2)24-15/h5-6,9H,3-4,7-8H2,1-2H3,(H2,17,18,21)
• InChIKey: MIYQYKNMIMUSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-2-fluorophenyl)-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea
• IUPAC Traditional name: 1-(4-ethoxy-2-fluorophenyl)-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea
• Synonyms: N-(4-ethoxy-2-fluorophenyl)-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4114032
• LogD (pH = 7.4): 2.4113874
• Log P: 2.411406
• Molar Refractivity: 96.9303 cm^3
• Polarizability: 35.517376 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.45
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8