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

• ChemBase ID: 640600
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: n1c(NC(=O)NCc2c(cc(cc2)OC)OC)snc1C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H16N4O3S/c1-8-15-13(21-17-8)16-12(18)14-7-9-4-5-10(19-2)6-11(9)20-3/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18)
• InChIKey: APIQQKMBOBOWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.270359
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0091922
• LogD (pH = 7.4): 2.0086405
• Log P: 2.0092053
• Molar Refractivity: 81.1528 cm^3
• Polarizability: 29.764383 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -3.25
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5