Allyl sec-butyl thiobarbituric acid

Base Information

• Chemical Name: Allyl sec-butyl thiobarbituric acid
• CAS No.: 2095-58-1
• Molecular Formula: C₁₁H₁₆N₂O₂S
• Molecular Weight: 240.326
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID60943242
• Nikkaji Number: J54.711E
• Mol file: 2095-58-1.mol

Synonyms:Thiosebutal;Allyl sec-butyl thiobarbituric acid;2095-58-1;BRN 0202154;5-Allyl-5-sec-butyl-2-thiobarbituric acid;BARBITURIC ACID, 5-ALLYL-5-sec-BUTYL-2-THIO-;4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylpropyl)-5-(2-propen-1-yl)-2-thioxo-;5-butan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione;allyl-s-butyl-thiobarbiturate;SCHEMBL10582774;DTXSID60943242;LS-23684;5-(Butan-2-yl)-4,6-dihydroxy-5-(prop-2-en-1-yl)pyrimidine-2(5H)-thione;2,3-Dihydro-5-(1-methylpropyl)-5-(2-propenyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione

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Chemical Property of Allyl sec-butyl thiobarbituric acid

Chemical Property:

• Melting Point: 142-143 °C
• Refractive Index: 1.5650 (estimate)
• Boiling Point: °Cat760mmHg
• PKA: 7.11±0.40(Predicted)
• Flash Point: °C
• PSA: 97.27000
• Density: 1.18g/cm³
• LogP: 1.67770
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 240.09324893
• Heavy Atom Count: 16
• Complexity: 332

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C1(C(=O)NC(=S)NC1=O)CC=C

Technology Process of Allyl sec-butyl thiobarbituric acid

There total 1 articles about Allyl sec-butyl thiobarbituric acid 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:

thiourea (17356-08-0) → Allyl-(1-methyl-propyl)-thiobarbitursaeure, Baytinal (2095-58-1)

Guidance literature:

With sodium ethanolate;

DOI:10.1021/ja01313a062

upstream raw materials:

thiourea