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

• ChemBase ID: 627836
• Molecular Formular: C11H20N6O3S
• Molecular Mass: 316.3799
• Monoisotopic Mass: 316.13175953
• SMILES: c1(n(nnn1)CCCC)NC(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H20N6O3S/c1-2-3-5-17-10(14-15-16-17)13-11(18)12-7-9-4-6-21(19,20)8-9/h9H,2-8H2,1H3,(H2,12,13,14,16,18)
• InChIKey: HZZVPGGXUNZCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.800948
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6138725
• LogD (pH = 7.4): -0.6297255
• Log P: -0.61366624
• Molar Refractivity: 91.2661 cm^3
• Polarizability: 29.704632 Å^3
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.48
• LOG S: -2.4
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 6