Ethyl 2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Base Information

• Chemical Name: Ethyl 2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS No.: 42076-12-0
• Molecular Formula: C18H20N2O2S2
• Molecular Weight: 360.501
• European Community (EC) Number: 651-679-0
• DSSTox Substance ID: DTXSID80194916
• Nikkaji Number: J359.369J
• Wikidata: Q83067786
• ChEMBL ID: CHEMBL3827142
• Mol file: 42076-12-0.mol

Synonyms:42076-12-0;ethyl 2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;Ethyl 2-(3-phenylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(anilinocarbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;CHEMBL3827142;Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester;BRN 1437884;ethyl 2-((anilinocarbothioyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;DTXSID80194916;BDBM50582569;MFCD00128359;STK391331;AKOS000525167;CCG-240681;MS-2720;UPCMLD0ENAT0400-0965:001;CS-0315992;AK-245/12206001;SR-01000440088;SR-01000440088-1;Z45790327;2-(3-PH-THIOUREIDO)-4,5,6,7-4H-BENZO(B)THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER;Ethyl2-(3-phenylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;N'-[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]-N-phenylcarbamimidothioic acid

Chemical Property of Ethyl 2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property:

• Vapor Pressure: 4.25E-11mmHg at 25°C
• Boiling Point: 524.6°Cat760mmHg
• Flash Point: 271.1°C
• PSA: 117.73000
• Density: 1.342g/cm³
• LogP: 4.90600
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 360.09662023
• Heavy Atom Count: 24
• Complexity: 454

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 2-[(anilinocarbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=CC=C3

Technology Process of Ethyl 2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

There total 7 articles about Ethyl 2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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: 98.0%

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) + phenyl isothiocyanate (103-72-0) → N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-phenylthiourea (42076-12-0)

Guidance literature:

In ethanol; at 85 ℃;

DOI:10.1016/j.bmc.2016.07.013

Reference yield: 88.0%

ethyl 2-isothiocyanato-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (85716-87-6) + aniline (62-53-3) → N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-phenylthiourea (42076-12-0)

Guidance literature:

In ethanol; Heating;

DOI:10.1023/B:COHC.0000003515.53486.4d

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-phenylthiourea (42076-12-0)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine; sulfur

2: triethylamine / 3 h / 70 °C

With sulfur; triethylamine; 1: |Gewald Aminoheterocycles Synthesis;

DOI:10.1002/jhet.1794

upstream raw materials:

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

phenyl isothiocyanate

ethyl 2-isothiocyanato-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

aniline

Downstream raw materials:

2-Phenylamino-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d][1,3]thiazin-4-one

3-phenyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]-pyrimidin-4-one

2-[4-(4-Nitro-phenyl)-3-phenyl-3H-thiazol-(2Z)-ylideneamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

2-[4-Biphenyl-4-yl-3-phenyl-3H-thiazol-(2Z)-ylideneamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

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