N-Benzyl-1H-benzotriazole-1-carbothioamide

Base Information

• Chemical Name: N-Benzyl-1H-benzotriazole-1-carbothioamide
• CAS No.: 690634-11-8
• Molecular Formula: C14H12N4S
• Molecular Weight: 268.342
• Hs Code.: 2933990090
• European Community (EC) Number: 636-208-9
• DSSTox Substance ID: DTXSID30393230
• Wikidata: Q82191909
• Mol file: 690634-11-8.mol

Synonyms:690634-11-8;N-Benzyl-1H-benzotriazole-1-carbothioamide;N-benzylbenzotriazole-1-carbothioamide;N-BENZYL-1H-BENZOTRIAZOLE-1-CARBOTHIOAM;N-BENZYL-1H-BENZOTRIAZOLE-1-CARBOTHIOAM&;N-Benzyl-1h-benzo[d][1,2,3]triazole-1-carbothioamide;SCHEMBL22469011;DTXSID30393230;N-Benzyl-1H-benzotriazole-1-carbothioamide, 97%

Chemical Property of N-Benzyl-1H-benzotriazole-1-carbothioamide

Chemical Property:

• Vapor Pressure: 2.35E-08mmHg at 25°C
• Melting Point: 112-116 °C(lit.)
• Refractive Index: 1.702
• Boiling Point: 451.9°C at 760 mmHg
• Flash Point: 227.1°C
• PSA: 74.83000
• Density: 1.3g/cm³
• LogP: 2.74500
• Storage Temp.: 2-8°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 268.07826757
• Heavy Atom Count: 19
• Complexity: 317

Purity/Quality:

97% ^*data from raw suppliers

N-Benzyl-1H-benzotriazole-1-carbothioamide 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CNC(=S)N2C3=CC=CC=C3N=N2
• Uses: New Benzotriazole ReagentsUsed as:Corrosion inhibitor during copper corrosion in acid solutionsReactant for:C-thiocarbamoylation reactionsCondensation reactionsPreparation of diversely substituted thiosemicarbazides and N-hydroxythioureas via substitution reaction with hydrazines or hydroxylaminesGuanylation of diverse amines

Technology Process of N-Benzyl-1H-benzotriazole-1-carbothioamide

There total 1 articles about N-Benzyl-1H-benzotriazole-1-carbothioamide 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: 97.0%

bis(1H-benzo[d][1,2,3]triazol-1-yl)methanethione (4314-19-6) + benzylamine (100-46-9) → benzotriazole-1-carbothioic acid benzylamide (690634-11-8)

Guidance literature:

In dichloromethane; at 20 ℃; for 18h;

DOI:10.1021/jo035680d

Reference yield: 96.0%

N-(p-tolyl)-P,P,P-triphenylphosphine imide (2327-67-5) + benzotriazole-1-carbothioic acid benzylamide (690634-11-8) → N-benzyl-N'-(4-methylphenyl)-1H-benzotriazole-1-carboximidamide (865073-68-3)

Guidance literature:

In toluene; at 110 ℃; for 1h;

DOI:10.1002/hlca.200590131

Reference yield: 96.0%

N-phenyltriphenyliminophosphorane (2325-27-1) + benzotriazole-1-carbothioic acid benzylamide (690634-11-8) → N-benzyl-N'-phenyl-1H-benzotriazole-1-carboximidamide (865073-57-0)

Guidance literature:

In toluene; at 110 ℃; for 1h;

DOI:10.1002/hlca.200590131

upstream raw materials:

bis(1H-benzo[d][1,2,3]triazol-1-yl)methanethione

benzylamine

Downstream raw materials:

N-benzyl-N'-(4-methylphenyl)-1H-benzotriazole-1-carboximidamide

N-benzyl-N'-phenyl-1H-benzotriazole-1-carboximidamide

N-benzyl-1,2,3,4-thiatriazol-5-amine

N-benzylthiourea

Refernces

• 1、 Katritzky, Alan R.,Meher, Geeta,Narindoshvili, Tamari. "Convenient one-pot synthesis of 5-(Substituted amino)-1,2,3,4-thiatriazoles". experimental part. p. 1061 - 1068. Retrieved 2010/04/26.