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

• ChemBase ID: 502363
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: s1c(NC(=O)N(Cc2c(C)cccc2)C)nnc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(s1)NC(=O)N(Cc1ccccc1C)C
• InChI: InChI=1S/C19H20N4OS/c1-13-8-10-15(11-9-13)17-21-22-18(25-17)20-19(24)23(3)12-16-7-5-4-6-14(16)2/h4-11H,12H2,1-3H3,(H,20,22,24)
• InChIKey: JKRWSUYZTRHPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.276036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5601377
• LogD (pH = 7.4): 4.5595965
• Log P: 4.560145
• Molar Refractivity: 113.9922 cm^3
• Polarizability: 38.50692 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.3
• LOG S: -5.44
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4