Thioamobarbital

Base Information

• Chemical Name: Thioamobarbital
• CAS No.: 4388-79-8
• Molecular Formula: C11H18N2O2S
• Molecular Weight: 242.342
• NSC Number: 47360
• UNII: A7U8NDP6T7
• DSSTox Substance ID: DTXSID30195973
• Nikkaji Number: J54.475B
• ChEMBL ID: CHEMBL1866467
• Mol file: 4388-79-8.mol

Synonyms:Thioamobarbital;Thioamytal;Thioethamyl;Thioethanyl;Ethylisoamylthiobarbituric acid;4388-79-8;5-Ethyl-5-isopentyl-2-thiobarbituric acid;5-Ethyl-5-isoamylthiobarbituric acid;Barbituric acid, 5-ethyl-5-isopentyl-2-thio-;NSC 47360;BRN 0211184;A7U8NDP6T7;MLS002667100;4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-(3-methylbutyl)-2-thioxo-;NSC-47360;UNII-A7U8NDP6T7;Athyl-isoamyl-thiobarbitursaure;CHEMBL1866467;DTXSID30195973;HMS3089I13;NSC47360;LS-24347;SMR001556872;WLN: T6VMYMV FHJ CUS FY3&1 F2;Barbituric acid, 5-ethyl-5-isoamyl-2-thio-;4,5H)-Pyrimidinedione, 5-ethyldihydro-5-(3-methylbutyl)-2-thioxo-;5-Ethyldihydro-5-(3-methylbutyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione

Chemical Property of Thioamobarbital

Chemical Property:

• PSA: 90.29000
• Density: 1.16g/cm³
• LogP: 2.00750
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 242.10889899
• Heavy Atom Count: 16
• Complexity: 306

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(C(=O)NC(=S)NC1=O)CCC(C)C

Technology Process of Thioamobarbital

There total 2 articles about Thioamobarbital 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) + diethyl ethylisopentylmalonate (77-24-7) → 5-ethyl-5-(3-methylbutyl)-2-thiobarbituric acid (4388-79-8)

Guidance literature:

With sodium ethanolate;

DOI:10.1021/ja01313a062

Reference yield:

→ 5-ethyl-5-(3-methylbutyl)-2-thiobarbituric acid (4388-79-8)

Guidance literature:

5-Ethyl-5-isoamyl-barbitursaeure, P2S5;

DOI:10.1007/BF00763240

Reference yield: 63.0%

5-ethyl-5-(3-methylbutyl)-2-thiobarbituric acid (4388-79-8) → amobarbital (57-43-2)

Guidance literature:

With chromium(VI) oxide; acetic acid;

DOI:10.1016/0223-5234(96)88296-1

upstream raw materials:

thiourea

diethyl ethylisopentylmalonate

Downstream raw materials:

amobarbital