Dithiothymine

Base Information

• Chemical Name: Dithiothymine
• CAS No.: 6217-61-4
• Molecular Formula: C5H6 N2 S2
• Molecular Weight: 158.248
• Hs Code.: 2933599090
• European Community (EC) Number: 228-286-4
• NSC Number: 32655
• DSSTox Substance ID: DTXSID50211225
• Nikkaji Number: J15.107F
• Mol file: 6217-61-4.mol

Synonyms:Dithiothymine;6217-61-4;(5-Methyl)dithiouracil;Thymine, dithio-;5-methyl-1H-pyrimidine-2,4-dithione;5-methylpyrimidine-2,4(1H,3H)-dithione;2,4-Dimercapto-5-methylpyrimidine;5-Methylpyrimidine-2,4-dithiol;2,4(1H,3H)-Pyrimidinedithione, 5-methyl-;EINECS 228-286-4;NSC 32655;5-Methyl-2,4(1H,3H)-pyrimidinedithione;AI3-52684;Dithiothymin;5-Methyl-2,4-pyrimidinedithiol;NSC32655;SCHEMBL159649;5-methyl-2,4-dithiopyrimidine;DTXSID50211225;WLN: T6MYMYJ BUS DUS E1;5-Methyl-2,3H)-pyrimidinedithione;MFCD00056034;NSC-32655;2,3H)-Pyrimidinedithione, 5-methyl-;AKOS024337986;SB56144;BS-53301;LS-135416;W17242

Chemical Property of Dithiothymine

Chemical Property:

• Vapor Pressure: 0.0486mmHg at 25°C
• Melting Point: 281 °C
• Boiling Point: 236°C at 760 mmHg
• PKA: 6.59±0.40(Predicted)
• Flash Point: 96.5°C
• PSA: 95.76000
• Density: 1.41g/cm³
• LogP: 2.11020
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 157.99724055
• Heavy Atom Count: 9
• Complexity: 195

Purity/Quality:

98% ^*data from raw suppliers

2,4-DIMERCAPTO-5-METHYLPYRIMIDINE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CNC(=S)NC1=S

Technology Process of Dithiothymine

There total 6 articles about Dithiothymine 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: 94.0%

5-methyl-2-thiouracil (636-26-0) → 5-methylthio-2-thiouracil (6217-61-4)

Guidance literature:

With diphosphorus pentasulfide; sodium hydrogencarbonate; In diethylene glycol dimethyl ether; at 110 ℃; for 1h;

DOI:10.1055/s-1987-27906

Reference yield: 78.0%

thymin (65-71-4,28806-14-6,691841-57-3) → 5-methylthio-2-thiouracil (6217-61-4)

Guidance literature:

With pyridin-1-ium-1-yl[pyridin-1-ium-1-yl(sulfido)phosphinothioyl]sulfanyl-sulfido-thioxo-phosphane; In dimethylsulfone; at 165 - 175 ℃; for 0.25h;

DOI:10.1021/jo101865y

Reference yield: 78.0%

→ 5-methylthio-2-thiouracil (6217-61-4)

Guidance literature:

upstream raw materials:

5-methyl-2-thiouracil

thymin

Downstream raw materials:

4-amino-5-methyl-1H-pyrimidine-2-thione

5-methylcytosin

(4-amino-5-methyl-pyrimidin-2-ylmercapto)-acetic acid

Refernces

• 1、 -. "A THIONATION PROCESS AND A THIONATING AGENT". Page/Page column 18. . Retrieved 2012/08/27.
• 2、 Bergman, Jan,Pettersson, Birgitta,Hasimbegovic, Vedran,Svensson, Per H.. "Thionations using a P4S10-pyridine complex in solvents such as acetonitrile and dimethyl sulfone". experimental part. p. 1546 - 1553. Retrieved 2011/06/11.