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

• ChemBase ID: 844912
• Molecular Formular: C13H16N6O3S
• Molecular Mass: 336.36954
• Monoisotopic Mass: 336.1004594
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2ccc(n3nnnc3)cc2)(CC1)C
• Canonical SMILES: O=C(NC1(C)CCS(=O)(=O)C1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C13H16N6O3S/c1-13(6-7-23(21,22)8-13)16-12(20)15-10-2-4-11(5-3-10)19-9-14-17-18-19/h2-5,9H,6-8H2,1H3,(H2,15,16,20)
• InChIKey: MJTUFDGSIGTBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 86.6185 cm^3
• Polarizability: 32.584583 Å^3
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.487931
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.80082875
• LogD (pH = 7.4): -0.8008287
• Log P: -0.80082864

供应商提供(Chembridge)

• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 2
• Log P: -0.59
• LOG S: -2.46