N-(1-hydroxy-2-methylpropan-2-yl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 656106
• Molecular Formular: C9H14N2O2S2
• Molecular Mass: 246.34966
• Monoisotopic Mass: 246.0496697
• SMILES: c1(nc(sc1)SC)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1csc(n1)SC)(C)C
• InChI: InChI=1S/C9H14N2O2S2/c1-9(2,5-12)11-7(13)6-4-15-8(10-6)14-3/h4,12H,5H2,1-3H3,(H,11,13)
• InChIKey: KGSRBDGGIRDGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-(2-hydroxy-1,1-dimethylethyl)-2-(methylthio)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4117221
• LogD (pH = 7.4): 1.4117221
• Log P: 1.4117221
• Molar Refractivity: 62.451 cm^3
• Polarizability: 23.93328 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -3.0
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3