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

• ChemBase ID: 702522
• Molecular Formular: C13H15ClN4OS
• Molecular Mass: 310.8024
• Monoisotopic Mass: 310.0655098
• SMILES: n1nc(sc1CCNC(=O)Nc1c(c(Cl)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)NCCc1nnc(s1)C
• InChI: InChI=1S/C13H15ClN4OS/c1-8-10(14)4-3-5-11(8)16-13(19)15-7-6-12-18-17-9(2)20-12/h3-5H,6-7H2,1-2H3,(H2,15,16,19)
• InChIKey: JZOXLSXQZOYMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1513128
• LogD (pH = 7.4): 2.1513155
• Log P: 2.151316
• Molar Refractivity: 82.7513 cm^3
• Polarizability: 30.162836 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -3.81
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4