3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(oxan-3-yl)urea

• ChemBase ID: 479198
• Molecular Formular: C9H14N4O2S
• Molecular Mass: 242.29806
• Monoisotopic Mass: 242.08374671
• SMILES: n1c(NC(=O)NC2COCCC2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NC1CCCOC1
• InChI: InChI=1S/C9H14N4O2S/c1-6-10-9(16-13-6)12-8(14)11-7-3-2-4-15-5-7/h7H,2-5H2,1H3,(H2,10,11,12,13,14)
• InChIKey: PTBHPQZQYUPDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(oxan-3-yl)urea
• IUPAC Traditional name: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(oxan-3-yl)urea
• Synonyms: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(tetrahydro-2H-pyran-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.268818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9922377
• LogD (pH = 7.4): 0.991684
• Log P: 0.99225074
• Molar Refractivity: 61.8685 cm^3
• Polarizability: 22.51675 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -1.59
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 2