104169-72-4

Basic information

• Product Name: 4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-1-methyl-5-phenyl-2-thioxo-
• CAS NO: 104169-72-4
• Molecular Formula: C13H14N2O2S
• Molecular Weight: 262.332
• Mol File: 104169-72-4.mol
• Article Data: 5

Chemical Properties

• CAS DataBase Reference: 4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-1-methyl-5-phenyl-2-thioxo-(CAS DataBase Reference)
• NIST Chemistry Reference: 4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-1-methyl-5-phenyl-2-thioxo-(104169-72-4)
• EPA Substance Registry System: 4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-1-methyl-5-phenyl-2-thioxo-(104169-72-4)

Safety Data

• Hazardous Substances Data: 104169-72-4(Hazardous Substances Data)

Upstream product

• 186581-53-3 diazomethane 
• 2753-74-4 5-ethyl-5-phenyl-2-thiobarbituric acid 
• 115-38-8 mephobarbital 
• 74-88-4 methyl iodide 
• 74-83-9 methyl bromide 
• 76-67-5 diethyl ethyl(phenyl)malonate 
• 1636-25-5 (ethyl)phenylmalonic acid 
• 54095-15-7 2-ethyl-2-phenylmalonyldichloride 
• 598-52-7 1-(methyl)-thiourea 

Downstream Products

• 598-52-7 1-(methyl)-thiourea 
• 730-66-5 1,3-dimethylphenobarbital 
• 668998-52-5 5-ethyl-2-methoxy-1-methyl-5-phenyl-dihydro-pyrimidine-4,6-dione 
• 69243-48-7 5-ethyldihydro-1-methyl-5-phenyl-4,6(1H,5H)-pyrimidinedione 
• 101938-70-9 2-thio-N,N'-dimethylphenobarbital 
• 157135-77-8 N,S-dimethyl-2-thiophenobarbital 

Relevant articles and documents

The influence of sulfur substituents on the mol-ecular geometry and packing of thio derivatives of N-methyl-phenobarbital

The room-temperature crystal structures of four new thio derivatives of N-methyl-phenobarbital [systematic name: 5-ethyl-1-methyl-5-phenyl-pyrimidine-2, 4,6(1H,3H,5H)-trione], Cl3H14N2O3, are compared with the structure of the parent

Synthesis of thio derivatives of phenobarbital and its N-methyl derivatives

Differently substituted thio derivatives of phenobarbital and its N-mono- and N,N′-dimethyl derivatives were obtained by thionation of respective substrates with Lawesson's reagent. The structure of the products not described in the literature was confirmed by spectral and elemental analyses. The spectral properties allow to differentiate between positional isomers of the products.

N-Alkyl barbiturates. A series of compounds for the study of metabolic structure-activity relationships

Many therapeutic agents are metabolised along multiple pathways, but up to now there have been few investigations addressing the question of which chemical features of drugs govern the participation in, and quantitative significance of, different biotransformation pathways. To assess the influence of variations of the chemical structure upon metabolim, a series of novel barbiturate analogues has been synthesized. The N1-monoalkylated and N1,N2-dialkylated phenobarbitones and 2-desoxyphenobarbitones have been synthesized via condensation of ethylphenylmalonic acid derivatives with different N-alkylated ureas or thioureas, and/or by base-catalyzed N-alkylation of different barbituric acids.