1-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3-(1,1-dioxo-1λ6-thiolan-3-yl)urea

• ChemBase ID: 671626
• Molecular Formular: C10H18N6O3S
• Molecular Mass: 302.35332
• Monoisotopic Mass: 302.11610947
• SMILES: c1(n(nnn1)CCCC)NC(=O)NC1CS(=O)(=O)CC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H18N6O3S/c1-2-3-5-16-9(13-14-15-16)12-10(17)11-8-4-6-20(18,19)7-8/h8H,2-7H2,1H3,(H2,11,12,13,15,17)
• InChIKey: XCKWRHVCSFPDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC Traditional name: 1-(1-butyl-1,2,3,4-tetrazol-5-yl)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)urea
• Synonyms: N-(1-butyl-1H-tetrazol-5-yl)-N'-(1,1-dioxidotetrahydro-3-thienyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.791992
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7314254
• LogD (pH = 7.4): -0.74760175
• Log P: -0.73121476
• Molar Refractivity: 85.8689 cm^3
• Polarizability: 27.887838 Å^3
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.02
• LOG S: -2.69
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 5