2-[(2,4-Dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Base Information

• Chemical Name: 2-[(2,4-Dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• CAS No.: 5728-37-0
• Molecular Formula: C19H21N3O2S2
• Molecular Weight: 387.5189
• DSSTox Substance ID: DTXSID90411404
• Wikidata: Q82218072

Synonyms:5728-37-0;AC1NQNBC;DTXSID90411404

Chemical Property of 2-[(2,4-Dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.354g/cm³
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 387.10751927
• Heavy Atom Count: 26
• Complexity: 571

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)N)C

Technology Process of 2-[(2,4-Dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

There total 5 articles about 2-[(2,4-Dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 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: 81.0%

2-chloro-4-cyanobenzoic acid (117738-77-9) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 2-chloro-[1,1'-biphenyl]-4-carbonitrile (5728-37-0)

Guidance literature:

With dipotassium peroxodisulfate; silver trifluoroacetate; In acetonitrile; at 120 ℃; for 24h; Glovebox; Schlenk technique; Sealed tube; Inert atmosphere;

DOI:10.1002/anie.201408630

Reference yield: 73.0%

3-chloro-4-(trifluoromethanesulfonyloxy)benzonitrile (943141-58-0) + phenylboronic acid (98-80-6) → 2-chloro-[1,1'-biphenyl]-4-carbonitrile (5728-37-0)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; lithium chloride; In 1,2-dimethoxyethane; water; at 135 ℃; Inert atmosphere; Microwave irradiation;

DOI:10.1016/j.bmc.2017.04.037

Reference yield:

2-chloro-4-nitrobiphenyl (91331-23-6) → 2-chloro-[1,1'-biphenyl]-4-carbonitrile (5728-37-0)

Guidance literature:

Multi-step reaction with 2 steps

1: Fe, aq. HCl / ethanol

2: (i) (diazotization), (ii) /BRN= 4520686/, aq. NaHCO₃

With hydrogenchloride; iron; In ethanol;

DOI:10.1039/j39660000840

upstream raw materials:

2-chloro-[1,1'-biphenyl]-4-amine

2-chloro-4-nitrobiphenyl

2-chloro-4-cyanobenzoic acid

benzene

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