1-(2,3-dihydro-1H-inden-2-yl)-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 460505
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c1(sc(nn1)CCc1ccccc1)NC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Nc1nnc(s1)CCc1ccccc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H20N4OS/c25-19(21-17-12-15-8-4-5-9-16(15)13-17)22-20-24-23-18(26-20)11-10-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H2,21,22,24,25)
• InChIKey: YOBXZWLZPVPHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-N'-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3371105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.075139
• LogD (pH = 7.4): 4.0746694
• Log P: 4.0751457
• Molar Refractivity: 105.4099 cm^3
• Polarizability: 38.934902 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: 4.12
• LOG S: -5.37
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5