1-(2,3-dihydro-1H-inden-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 341075
• Molecular Formular: C18H16N4OS
• Molecular Mass: 336.41084
• Monoisotopic Mass: 336.10448215
• SMILES: n1c(NC(=O)NC2Cc3c(C2)cccc3)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H16N4OS/c23-17(19-15-10-13-8-4-5-9-14(13)11-15)21-18-20-16(22-24-18)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H2,19,20,21,22,23)
• InChIKey: IBZHFICRRHEQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.256351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6116023
• LogD (pH = 7.4): 4.6110272
• Log P: 4.6116104
• Molar Refractivity: 106.7479 cm^3
• Polarizability: 36.09025 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: 3.91
• LOG S: -5.0
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3