1-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase ID: 703405
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc2nc([nH]c2cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H18N4O3S/c1-9(2)14-18-12-4-3-10(7-13(12)19-14)16-15(20)17-11-5-6-23(21,22)8-11/h3-7,9,11H,8H2,1-2H3,(H,18,19)(H2,16,17,20)
• InChIKey: QVIGSPYMPYLRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC Traditional name: 1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)urea
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-(2-isopropyl-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.338642
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.26431167
• LogD (pH = 7.4): 0.83301693
• Log P: 0.85018015
• Molar Refractivity: 87.5081 cm^3
• Polarizability: 34.84419 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.56
• LOG S: -2.12
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3