3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase ID: 858616
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1ccc(N2C(=O)N(CC2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H18N4O4S/c1-18-7-8-19(15(18)21)13-4-2-11(3-5-13)16-14(20)17-12-6-9-24(22,23)10-12/h2-6,9,12H,7-8,10H2,1H3,(H2,16,17,20)
• InChIKey: PFPHWNWZRSTQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.585451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7586068
• LogD (pH = 7.4): -0.7586071
• Log P: -0.7586068
• Molar Refractivity: 89.4355 cm^3
• Polarizability: 34.14083 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.78
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3