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

• ChemBase ID: 738976
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c1(scnn1)NC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1nncs1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H16N4OS/c22-16(20-17-21-19-12-23-17)18-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H2,18,20,21,22)
• InChIKey: SMDOIGPLNNOJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.249646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0722864
• LogD (pH = 7.4): 3.071711
• Log P: 3.072294
• Molar Refractivity: 93.2331 cm^3
• Polarizability: 34.299023 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: 3.23
• LOG S: -4.32
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5