3-Ethyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one

Base Information

• Chemical Name: 3-Ethyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one
• CAS No.: 59898-60-1
• Molecular Formula: C10H12 N2 O S2
• Molecular Weight: 240.35
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70351435
• Wikidata: Q82127848
• Mol file: 59898-60-1.mol

Synonyms:59898-60-1;3-ethyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one;3-Ethyl-2-mercapto-5,6-dimethyl-3H-thieno-[2,3-d]pyrimidin-4-one;3-ethyl-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one;3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one;3-ethyl-5,6-dimethyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one;SBB040425;F1174-0948;DTXSID70351435;3-Ethyl-2-mercapto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;CCG-42007;STL305771;AKOS000268536;AKOS001056978;CS-0221387;EN300-09027;SR-01000497473;SR-01000497473-1;SR-01000497473-2;Z55664680

Chemical Property of 3-Ethyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one

Chemical Property:

• Vapor Pressure: 1.34E-06mmHg at 25°C
• Boiling Point: 399.8°C at 760 mmHg
• Flash Point: 195.6°C
• PSA: 101.93000
• Density: 1.37g/cm³
• LogP: 2.38340
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 240.03910536
• Heavy Atom Count: 15
• Complexity: 308

Purity/Quality:

98%min ^*data from raw suppliers

3-Ethyl-2-mercapto-5,6-dimethyl-3H-thieno-[2,3-d]pyrimidin-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=O)C2=C(NC1=S)SC(=C2C)C

Technology Process of 3-Ethyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one

There total 5 articles about 3-Ethyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one 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: 95.0%

Ethyl isothiocyanate (542-85-8) + 2-amino-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester (4815-24-1) → 3-ethyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one (59898-60-1)

Guidance literature:

With sodium hydroxide; In N,N-dimethyl-formamide; for 3h;

DOI:10.1016/j.ejmech.2016.07.022

Reference yield:

2-(3-ethyl-thioureido)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester (59898-40-7) → 3-ethyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one (59898-60-1)

Guidance literature:

With hydrogenchloride; In ethanol; Heating;

DOI:10.1002/jps.2600650507

Reference yield:

2-amino-4,5-dimethylthiophene-3-carbonitrile (4651-94-9) → 3-Ethyl-5,6-dimethyl-2-thioxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (59898-60-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 81 percent / sodium hydroxide / dimethylformamide / 1 h

2: 1 M aq. potassium hydroxide / 2 h / Heating

With potassium hydroxide; sodium hydroxide; In N,N-dimethyl-formamide;

upstream raw materials:

2-(3-ethyl-thioureido)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester

Ethyl isothiocyanate

2-amino-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester

3-Ethyl-4-imino-5,6-dimethyl-3,4-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione