Rhodanine, 3-cyclohexyl-

Base Information

• Chemical Name: Rhodanine, 3-cyclohexyl-
• CAS No.: 6322-59-4
• Molecular Formula: C9H13 N O S2
• Molecular Weight: 215.34
• NSC Number: 32118
• UNII: 6X98RR9VTZ
• DSSTox Substance ID: DTXSID20212587
• Nikkaji Number: J989.019J
• Mol file: 6322-59-4.mol

Synonyms:6322-59-4;Rhodanine, 3-cyclohexyl-;3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one;3-Cyclohexylrhodanine;3-cyclohexyl-2-thioxo-1,3-thiazolidin-4-one;4-thiazolidinone, 3-cyclohexyl-2-thioxo-;6X98RR9VTZ;MFCD00086928;NSC-32118;3-cyclohexyl-2-thioxothiazolidin-4-one;NSC 32118;BRN 0978176;NSC32118;3-cyclohexyl-2-thioxo-1,3-thiazolan-4-one;UNII-6X98RR9VTZ;SCHEMBL2333205;DTXSID20212587;STL428854;AKOS000413809;JS-0925;CS-0315733;3-CYCLOHEXYL-2-THIOXO-4-THIAZOLIDINONE;SR-01000414407;SR-01000414407-1;F0881-0001

Chemical Property of Rhodanine, 3-cyclohexyl-

Chemical Property:

• Vapor Pressure: 0.000432mmHg at 25°C
• Boiling Point: 315.6°C at 760 mmHg
• PKA: -1.84±0.20(Predicted)
• Flash Point: 144.7°C
• PSA: 77.70000
• Density: 1.31g/cm³
• LogP: 2.11730
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 215.04385639
• Heavy Atom Count: 13
• Complexity: 236

Purity/Quality:

99% ^*data from raw suppliers

3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)N2C(=O)CSC2=S

Technology Process of Rhodanine, 3-cyclohexyl-

There total 7 articles about Rhodanine, 3-cyclohexyl- 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: 91.0%

carbon disulfide (75-15-0,12122-00-8) + cyclohexylamine (108-91-8,157973-60-9) + methyl N-(chloroacetyl)carbamate (13558-70-8) → 3-cyclohexyl-2-thioxo-1,3-thiazolidin-4-one (6322-59-4)

Guidance literature:

With triethylamine; In acetonitrile; at 20 ℃; for 0.166667h;

DOI:10.3390/molecules25051138

Reference yield: 85.0%

N-cyclohexyl(aminosulfanyl)carbothioamide (66917-87-1) + chloroacetic acid (79-11-8) → 3-cyclohexyl-2-thioxo-1,3-thiazolidin-4-one (6322-59-4)

Guidance literature:

N-cyclohexyl(aminosulfanyl)carbothioamide; chloroacetic acid; With sodium carbonate; sodium hydroxide; In water; at 5 - 10 ℃; for 1h;

With hydrogenchloride; In water; at 80 - 85 ℃; for 0.25h;

DOI:10.1039/c6ra08785j

Reference yield: 61.0%

carbon disulfide (75-15-0,12122-00-8) + sodium monochloroacetic acid (3926-62-3) + cyclohexylamine (108-91-8,157973-60-9) → 3-cyclohexyl-2-thioxo-1,3-thiazolidin-4-one (6322-59-4)

Guidance literature:

carbon disulfide; cyclohexylamine; With triethylamine; In ethanol; at 0 ℃; for 0.5h;

sodium monochloroacetic acid; In water; at 20 ℃;

With hydrogenchloride; In water; for 0.0833333h;

DOI:10.1016/j.bioorg.2020.104124

upstream raw materials:

bis(carboxymethyl)trithiocarbonate

cyclohexylamine

carbon disulfide

chloroacetic acid

Downstream raw materials:

3-cyclohexyl-5-(5-nitro-furan-2-ylmethylene)-2-thioxo-thiazolidin-4-one

3-cyclohexyl-2-thioxo-thiazolidine-4,5-dione 5-phenylhydrazone

3-cyclohexyl-2-thioxo-thiazolidine-4,5-dione 5-oxime

(Z)-5-benzylidene-3-cyclohexyl-2-thioxothiazolidin-4-one

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