1-(2,2-diphenylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 840155
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: n1c(NC(=O)NCC(c2ccccc2)c2ccccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-13-20-18(24-22-13)21-17(23)19-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H2,19,20,21,22,23)
• InChIKey: YAJSBBUORUSEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.278047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2137084
• LogD (pH = 7.4): 4.213166
• Log P: 4.2137213
• Molar Refractivity: 97.548 cm^3
• Polarizability: 36.059986 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.87
• LOG S: -4.97
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5