1,1-dioxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 753839
• Molecular Formular: C13H14N4O3S2
• Molecular Mass: 338.40526
• Monoisotopic Mass: 338.05073233
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C13H14N4O3S2/c18-13(17-6-8-22(19,20)9-7-17)14-12-11(15-16-21-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,18)
• InChIKey: VYLNPFFKSXGKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: 1,1-dioxo-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-(4-phenyl-1,2,3-thiadiazol-5-yl)thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Polarizability: 33.268135 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.449188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77288204
• LogD (pH = 7.4): 0.76926136
• Log P: 0.7729289
• Molar Refractivity: 83.215 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -0.15
• LOG S: -2.85