1-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 359341
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2sc(nn2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)CCc1ccccc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H20N4O3S2/c21-15(17-10-13-8-9-25(22,23)11-13)18-16-20-19-14(24-16)7-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,17,18,20,21)
• InChIKey: NBZAVUZNTUCNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.344701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8599812
• LogD (pH = 7.4): 0.8595198
• Log P: 0.85998815
• Molar Refractivity: 99.0107 cm^3
• Polarizability: 37.300198 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -2.36
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 6