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

• ChemBase ID: 793651
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: n1c(NC(=O)NCCc2ccc(cc2)OC)snc1C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H16N4O2S/c1-9-15-13(20-17-9)16-12(18)14-8-7-10-3-5-11(19-2)6-4-10/h3-6H,7-8H2,1-2H3,(H2,14,15,16,17,18)
• InChIKey: SVMNGKOFXNKMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.27914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.479576
• LogD (pH = 7.4): 2.4790356
• Log P: 2.479589
• Molar Refractivity: 79.4446 cm^3
• Polarizability: 29.044714 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: 2.35
• LOG S: -3.34
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5