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

• ChemBase ID: 568587
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: s1c(nnc1NC(=O)NC(Cc1sccc1)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(Cc1cccs1)C)Nc1nnc(s1)c1ccccc1C
• InChI: InChI=1S/C17H18N4OS2/c1-11-6-3-4-8-14(11)15-20-21-17(24-15)19-16(22)18-12(2)10-13-7-5-9-23-13/h3-9,12H,10H2,1-2H3,(H2,18,19,21,22)
• InChIKey: MLDTWQZTSDESDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.31474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.441159
• LogD (pH = 7.4): 4.4406633
• Log P: 4.441165
• Molar Refractivity: 110.2284 cm^3
• Polarizability: 37.25355 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: 4.04
• LOG S: -5.26
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5