Methyl 3-{[(benzoylamino)carbothioyl]amino}-2-thiophenecarboxylate

Base Information

• Chemical Name: Methyl 3-{[(benzoylamino)carbothioyl]amino}-2-thiophenecarboxylate
• CAS No.: 178675-17-7
• Molecular Formula: C14H12N2O3S2
• Molecular Weight: 320.393
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90363212
• Nikkaji Number: J835.965B
• Wikidata: Q82146809
• Mol file: 178675-17-7.mol

Synonyms:178675-17-7;Methyl 3-{[(benzoylamino)carbothioyl]amino}-2-thiophenecarboxylate;Methyl 3-(3-benzoylthioureido)thiophene-2-carboxylate;methyl 3-(benzoylcarbamothioylamino)thiophene-2-carboxylate;METHYL 3-(((PHENYLCARBONYLAMINO)THIOXOMETHYL)AMINO)THIOPHENE-2-CARBOXYLATE;Methyl 3-([(benzoylamino)carbothioyl]amino)-2-thiophenecarboxylate;Methyl 3-{[(benzoylamino)carbothioyl]amino}thiophene-2-carboxylate;SBB062200;SCHEMBL4496604;DTXSID90363212;methyl 3-{[(phenylformamido)methanethioyl]amino}thiophene-2-carboxylate;MFCD00955295;AKOS005070222;3M-564S;CS-0448468;A911181;SR-01000309278;J-522080;Methyl3-(3-benzoylthioureido)thiophene-2-carboxylate;SR-01000309278-1;3-(3-Benzoylthioureido)thiophene-2-carboxylic acid methyl ester;Methyl 3-[3-(1-phenylmethanoyl)thioureido]thiophene-2-carboxylate;Methyl 3-[3-(1-phenylmethanoyl)thioureido]thiophene-2carboxylate;3-{[(phenylcarbonylamino) thioxomethyl]amino}thiophene-2-carboxylic acid methyl ester

Chemical Property of Methyl 3-{[(benzoylamino)carbothioyl]amino}-2-thiophenecarboxylate

Chemical Property:

• Melting Point: 144-146°C
• PSA: 138.29000
• LogP: 3.45680
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 320.02893460
• Heavy Atom Count: 21
• Complexity: 411

Purity/Quality:

98%min ^*data from raw suppliers

Methyl 3-{[(benzoylamino)carbothioyl]amino}thiophene-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=CS1)NC(=S)NC(=O)C2=CC=CC=C2

Technology Process of Methyl 3-{[(benzoylamino)carbothioyl]amino}-2-thiophenecarboxylate

There total 3 articles about Methyl 3-{[(benzoylamino)carbothioyl]amino}-2-thiophenecarboxylate 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: 90.0%

Methyl 3-aminothiophene-2-carboxylate (22288-78-4) + Benzoyl isothiocyanate (532-55-8) → methyl 3-[3-(1-phenylmethanoyl)thioureido]thiophene-2-carboxylate (178675-17-7)

Guidance literature:

In acetonitrile; at 20 ℃; for 12h;

Reference yield: 75.0%

Methyl 3-aminothiophene-2-carboxylate (22288-78-4) + ammonium thiocyanate (1147550-11-5) + benzoyl chloride (98-88-4) → methyl 3-[3-(1-phenylmethanoyl)thioureido]thiophene-2-carboxylate (178675-17-7)

Guidance literature:

ammonium thiocyanate; benzoyl chloride; In acetone; for 0.5h; Reflux;

Methyl 3-aminothiophene-2-carboxylate; In acetone; for 2h; Reflux;

DOI:10.1002/jhet.549

Reference yield:

benzoyl chloride (98-88-4) → methyl 3-[3-(1-phenylmethanoyl)thioureido]thiophene-2-carboxylate (178675-17-7)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone

2: 76 percent / acetone / 1 h / Heating

In acetone;

DOI:10.1002/jhet.5570330225

upstream raw materials:

Methyl 3-aminothiophene-2-carboxylate

Benzoyl isothiocyanate

benzoyl chloride

ammonium thiocyanate

Downstream raw materials:

(E)-2-(2-benzylidenehydrazinyl)thieno[3,2-d]pyrimidin-4(3H)-one

(E)-2-(2-(4-chlorobenzylidene)hydrazinyl)thieno[3,2-d]pyrimidin-4(3H)-one

(E)-2-(2-(4-methoxybenzylidene)hydrazinyl)thieno[3,2-d]pyrimidin-4(3H)-one

(E)-2-(2-(4-bromobenzylidene)hydrazinyl)thieno[3,2-d]pyrimidin-4(3H)-one

Refernces

• 1、 -. "Compounds". Page/Page column 28. . Retrieved 2016/05/11.
• 2、 -. "PIPERIDINE DERIVATIVES HAVING CCR3 ANTAGONISM". Page 467. . Retrieved 2008/06/13.