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

Base Information

• Chemical Name: 4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester
• CAS No.: 59898-45-2
• Molecular Formula: C₁₆H₁₈N₂O₂S₂
• Molecular Weight: 334.463
• European Community (EC) Number: 651-181-3
• ChEMBL ID: CHEMBL1601973

Synonyms:59898-45-2;4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester;ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate;ETHYL 4,5-DIMETHYL-2-[(PHENYLCARBAMOTHIOYL)AMINO]THIOPHENE-3-CARBOXYLATE;SMR000116633;CBMicro_029579;MLS000526159;CHEMBL1601973;HMS2470O10;AKOS000636945;BIM-0029492.P001;AE-641/00688004;F0303-0054;ethyl 4,5-dimethyl-2-(3-phenylthioureido)thiophene-3-carboxylate;ethyl 2-[(anilinocarbothioyl)amino]-4,5-dimethyl-3-thiophenecarboxylate

Chemical Property of 4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 334.08097017
• Heavy Atom Count: 22
• Complexity: 400

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC(=C1C)C)NC(=S)NC2=CC=CC=C2

Technology Process of 4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester

There total 2 articles about 4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester 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: 84.0%

phenyl isothiocyanate (103-72-0) + 2-amino-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester (4815-24-1) → 4,5-dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester (59898-45-2)

Guidance literature:

In acetic acid; Heating;

Reference yield:

→ 4,5-dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester (59898-45-2)

Guidance literature:

entspr. Thiophen, Phenylisothiocyanat;

DOI:10.1002/jps.2600650507

Reference yield: 96.0%

4,5-dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester (59898-45-2) → 5,6-Dimethyl-3-phenyl-2-thioxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (59898-64-5)

Guidance literature:

With sodium; In ethanol; for 0.166667h; Heating;

upstream raw materials:

phenyl isothiocyanate

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

Downstream raw materials:

5,6-Dimethyl-3-phenyl-2-thioxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

5,6-Dimethyl-2-phenylamino-thieno-<2,3-d><1,3>thiazin-4-on

5,6-Dimethyl-2-phenylamino-thieno<2,3-d><1,3>thiazin-4-thion

(5,6-Dimethyl-4-oxo-3-phenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid

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