3-Sulfanylidene-3,5-dihydropyrimido[4,5-e][1,2,4]triazine-6,8(2H,7H)-dione

Base Information

• Chemical Name: 3-Sulfanylidene-3,5-dihydropyrimido[4,5-e][1,2,4]triazine-6,8(2H,7H)-dione
• CAS No.: 74414-86-1
• Molecular Formula: C₅H₃N₅O₂S
• Molecular Weight: 197.177
• NSC Number: 21956
• DSSTox Substance ID: DTXSID60395984

Synonyms:74414-86-1;NSC21956;DTXSID60395984;NSC-21956;3-Sulfanylidene-3,5-dihydropyrimido[4,5-e][1,2,4]triazine-6,8(2H,7H)-dione;3,4,5,6,7,8-hexahydro-6,8-dioxopyrimido[4,5-e][1,2,4]-triazine-3-thione

Chemical Property of 3-Sulfanylidene-3,5-dihydropyrimido[4,5-e][1,2,4]triazine-6,8(2H,7H)-dione

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 2.38g/cm³
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 197.00074553
• Heavy Atom Count: 13
• Complexity: 384

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C12=NNC(=S)N=C1NC(=O)NC2=O

Technology Process of 3-Sulfanylidene-3,5-dihydropyrimido[4,5-e][1,2,4]triazine-6,8(2H,7H)-dione

There total 2 articles about 3-Sulfanylidene-3,5-dihydropyrimido[4,5-e][1,2,4]triazine-6,8(2H,7H)-dione 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: 80.0%

3-Ethylsulfonyl-5,6,7,8-tetrahydropyrimido<4,5-e>1,2,4-triazine-6,8-dione hydrochloride → 3,4,5,6,7,8-Hexahydropyrimido<4,5-e>1,2,4-triazine-6,8-dione-3-thione (74414-86-1)

Guidance literature:

With sodium sulfide; In ethanol; for 0.25h; Heating;

DOI:10.1007/BF00777454

Reference yield:

7-Ethylthio-6-azalumazin (7271-92-3) → 3,4,5,6,7,8-Hexahydropyrimido<4,5-e>1,2,4-triazine-6,8-dione-3-thione (74414-86-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 85 percent / O₂, Cl₂ / H₂O / 0.42 h / 10 - 15 °C

2: 80 percent / sodium sulfide nonahydrate / ethanol / 0.25 h / Heating

With sodium sulfide; oxygen; chlorine; In ethanol; water;

DOI:10.1007/BF00777454

upstream raw materials:

7-Ethylthio-6-azalumazin

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