Methitural

Base Information

• Chemical Name: Methitural
• CAS No.: 467-43-6
• Molecular Formula: C₁₂H₂₀N₂O₂S₂
• Molecular Weight: 288.435
• UNII: DZQ457UJ3Y
• DSSTox Substance ID: DTXSID10861962
• Nikkaji Number: J524.427G
• Wikipedia: Methitural
• Wikidata: Q6823665
• NCI Thesaurus Code: C83956
• Metabolomics Workbench ID: 70064
• ChEMBL ID: CHEMBL2104624
• Mol file: 467-43-6.mol

Synonyms:6-(1-methylbutyl)-5-(2-(methylthio)ethyl)- 2-thiobarbituric acid;methitural;methitural sodium

Chemical Property of Methitural

Chemical Property:

• Melting Point: 79-81 °C(Solv: methanol (67-56-1))
• Boiling Point: °Cat760mmHg
• PKA: 6.92±0.40(Predicted)
• Flash Point: °C
• PSA: 122.57000
• Density: 1.21g/cm³
• LogP: 2.24480
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 288.09662023
• Heavy Atom Count: 18
• Complexity: 338

Purity/Quality:

METHITURAL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)C1(C(=O)NC(=S)NC1=O)CCSC

Technology Process of Methitural

There total 8 articles about Methitural which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2-cyano-3-methyl-hexanoic acid ethyl ester (19823-28-0) → methitural (467-43-6)

Guidance literature:

Multi-step reaction with 3 steps

1: ethanol / anschlissend Erwaermen mit 1-Chlor-2-methylmercapto-aethan

2: ethanol; sodium ethylate

3: aqueous H₂SO₄

With ethanol; sulfuric acid; sodium ethanolate;

Reference yield:

2-cyano-3-methyl-2-(2-methylsulfanyl-ethyl)-hexanoic acid ethyl ester (101172-36-5) → methitural (467-43-6)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol; sodium ethylate

2: aqueous H₂SO₄

With ethanol; sulfuric acid; sodium ethanolate;

Reference yield:

[2-cyano-3-methyl-2-(2-methylsulfanyl-ethyl)-hexanoyl]-thiourea (112626-27-4) → methitural (467-43-6)

Guidance literature:

With sulfuric acid;

upstream raw materials:

[2-cyano-3-methyl-2-(2-methylsulfanyl-ethyl)-hexanoyl]-thiourea

6-amino-5-(1-methyl-butyl)-5-(2-methylsulfanyl-ethyl)-2-thioxo-2,5-dihydro-3H-pyrimidin-4-one

(1-methyl-butyl)-(2-methylsulfanyl-ethyl)-malonic acid diethyl ester

thiourea