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

• ChemBase ID: 329544
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: c1(scnn1)NC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Nc1nncs1
• InChI: InChI=1S/C12H14N4O2S/c1-18-10-4-2-9(3-5-10)6-7-13-11(17)15-12-16-14-8-19-12/h2-5,8H,6-7H2,1H3,(H2,13,15,16,17)
• InChIKey: HFVKPPKGQGBFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.250727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4158382
• LogD (pH = 7.4): 1.4152644
• Log P: 1.4158459
• Molar Refractivity: 75.1297 cm^3
• Polarizability: 27.291088 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.69
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5