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

• ChemBase ID: 546795
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1c(NC(=O)NCc2c(ccc(c2)C)C)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1cc(C)ccc1C
• InChI: InChI=1S/C13H16N4OS/c1-8-4-5-9(2)11(6-8)7-14-12(18)16-13-15-10(3)17-19-13/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18)
• InChIKey: PWMMWTJOBYDAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.270504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4009743
• LogD (pH = 7.4): 3.4004228
• Log P: 3.4009874
• Molar Refractivity: 78.3088 cm^3
• Polarizability: 28.182735 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -3.82
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3