3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethyl-1-[3-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase ID: 688149
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(c3ncsc3)ccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C16H19N3O3S2/c1-2-19(14-6-7-24(21,22)10-14)16(20)18-13-5-3-4-12(8-13)15-9-23-11-17-15/h3-5,8-9,11,14H,2,6-7,10H2,1H3,(H,18,20)
• InChIKey: QUKFLZZSCHRZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[3-(1,3-thiazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[3-(1,3-thiazol-4-yl)phenyl]urea
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-[3-(1,3-thiazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.166165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1534557
• LogD (pH = 7.4): 1.1535213
• Log P: 1.1535228
• Molar Refractivity: 94.6633 cm^3
• Polarizability: 37.7371 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.99
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4