Thiohexital

Base Information

• Chemical Name: Thiohexital
• CAS No.: 7651-40-3
• Molecular Formula: C₁₃H₁₆N₂O₂S
• Molecular Weight: 264.348
• UNII: Y306914B95
• DSSTox Substance ID: DTXSID60997881
• Wikidata: Q27294195
• ChEMBL ID: CHEMBL277640
• Mol file: 7651-40-3.mol

Synonyms:Lilly 22113;LY 22113;thiohexital;thiohexital, sodium salt, (+-)-isomer

Chemical Property of Thiohexital

Chemical Property:

• Refractive Index: 1.6000 (estimate)
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 90.29000
• Density: 1.2g/cm³
• LogP: 1.78690
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 264.09324893
• Heavy Atom Count: 18
• Complexity: 450

Purity/Quality:

99% ^*data from raw suppliers

THIOHEXITAL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Thiohexital

There total 3 articles about Thiohexital 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:

C14H20O4 + thiourea (17356-08-0) → (+)-thiohexital (1023-80-9,7651-40-3) + (-)-thiohexital (1023-80-9,7651-40-3)

Guidance literature:

With sodium hydride; In dimethyl sulfoxide; at 20 ℃; for 10h; Overall yield = 55 percent; Overall yield = 0.41 g; Cooling with ice;

Reference yield:

C14H20O4 + thiourea (17356-08-0) → (+)-thiohexital (1023-80-9,7651-40-3) + (-)-thiohexital (1023-80-9,7651-40-3)

Guidance literature:

With sodium hydride; In dimethyl sulfoxide; at 20 ℃; for 10h; Overall yield = 55 percent; Overall yield = 0.41 g; Cooling with ice;

Reference yield:

→ 5-allyl-5-(1-methyl-2-pentynyl)-2-thio-barbituric acid (7651-40-3)

Guidance literature:

Malonat, Thioharnstoff;

upstream raw materials:

thiourea