1-[2-(4-ethoxyphenyl)ethyl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 689237
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c1(NC(=O)NCCc2ccc(cc2)OCC)snnc1
• Canonical SMILES: CCOc1ccc(cc1)CCNC(=O)Nc1cnns1
• InChI: InChI=1S/C13H16N4O2S/c1-2-19-11-5-3-10(4-6-11)7-8-14-13(18)16-12-9-15-17-20-12/h3-6,9H,2,7-8H2,1H3,(H2,14,16,18)
• InChIKey: QWYSWTSECXEQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-ethoxyphenyl)ethyl]-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-[2-(4-ethoxyphenyl)ethyl]-3-(1,2,3-thiadiazol-5-yl)urea
• Synonyms: N-[2-(4-ethoxyphenyl)ethyl]-N'-1,2,3-thiadiazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.538611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0680528
• LogD (pH = 7.4): 2.0651038
• Log P: 2.0680914
• Molar Refractivity: 78.5317 cm^3
• Polarizability: 29.132315 Å^3
• Polar Surface Area: 76.14 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: 2.32
• LOG S: -3.31
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6