N-(Benzothiazol-2-ylthio)-N-cyclohexylbenzothiazole-2-sulphenamide

Base Information

• Chemical Name: N-(Benzothiazol-2-ylthio)-N-cyclohexylbenzothiazole-2-sulphenamide
• CAS No.: 3264-02-6
• Molecular Formula: C20H19 N3 S4
• Molecular Weight: 429.655
• European Community (EC) Number: 221-873-6
• UNII: SX2RRH7SRG
• DSSTox Substance ID: DTXSID50186323
• Nikkaji Number: J262.365J
• Wikidata: Q83057576
• Mol file: 3264-02-6.mol

Synonyms:3264-02-6;N-(Benzothiazol-2-ylthio)-N-cyclohexylbenzothiazole-2-sulphenamide;EINECS 221-873-6;SX2RRH7SRG;SCHEMBL6678044;DTXSID50186323;AKOS024273470;N,N-Bis[(benzothiazole-2-yl)thio]cyclohexanamine;2-Benzothiazolesulfenamide, N-(2-benzothiazolylthio)-N-cyclohexyl-;N-(2-Benzothiazolylthio)-N-cyclohexyl-2-benzothiazolesulfenamide

Chemical Property of N-(Benzothiazol-2-ylthio)-N-cyclohexylbenzothiazole-2-sulphenamide

Chemical Property:

• Vapor Pressure: 2.54E-14mmHg at 25°C
• Melting Point: 133-134 °C
• Boiling Point: 599.3°Cat760mmHg
• PKA: -0.28±0.10(Predicted)
• Flash Point: 316.2°C
• PSA: 136.10000
• Density: 1.44g/cm³
• LogP: 7.25510
• XLogP3: 7.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 429.04618231
• Heavy Atom Count: 27
• Complexity: 456

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)N(SC2=NC3=CC=CC=C3S2)SC4=NC5=CC=CC=C5S4

Technology Process of N-(Benzothiazol-2-ylthio)-N-cyclohexylbenzothiazole-2-sulphenamide

There total 7 articles about N-(Benzothiazol-2-ylthio)-N-cyclohexylbenzothiazole-2-sulphenamide 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: 94.3%

N-(cyclohexyl)benzothiazole-2-sulfenamide (95-33-0) → bis-benzothiazol-2-ylsulfanyl-cyclohexyl-amine (3264-02-6)

Guidance literature:

With acetic anhydride; In n-heptane; at 68 - 70 ℃; for 1.41667h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; Autoclave; Large scale;

Reference yield:

2-benzothiazolylsulfenyl chloride (33405-92-4) + cyclohexylamine (108-91-8,157973-60-9) → bis-benzothiazol-2-ylsulfanyl-cyclohexyl-amine (3264-02-6)

Guidance literature:

With 1,2-dichloro-ethane;

DOI:10.1021/ie50603a031

Reference yield:

di(benzothiazol-2-yl)disulfide (120-78-5) → bis-benzothiazol-2-ylsulfanyl-cyclohexyl-amine (3264-02-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 1,2-dichloro-ethane; chlorine

2: 1,2-dichloro-ethane

With chlorine; 1,2-dichloro-ethane;

DOI:10.1021/ie50603a031

upstream raw materials:

2-benzothiazolylsulfenyl chloride

cyclohexylamine

N-(cyclohexyl)benzothiazole-2-sulfenamide

acetic anhydride

Refernces