2-(Allylthio)benzimidazole

Base Information

• Chemical Name: 2-(Allylthio)benzimidazole
• CAS No.: 51389-04-9
• Molecular Formula: C10H10N2S
• Molecular Weight: 190.269
• Hs Code.: 2933990090
• European Community (EC) Number: 684-521-4
• DSSTox Substance ID: DTXSID40364577
• Nikkaji Number: J937.252K
• Wikidata: Q82148614
• ChEMBL ID: CHEMBL1502978
• Mol file: 51389-04-9.mol

Synonyms:51389-04-9;2-(ALLYLTHIO)BENZIMIDAZOLE;2-(allylthio)-1H-benzo[d]imidazole;2-(prop-2-en-1-ylsulfanyl)-1H-1,3-benzodiazole;2-prop-2-enylsulfanyl-1H-benzimidazole;2-(allylthio)-1H-benzimidazole;2-ALLYLSULFANYL-1H-BENZOIMIDAZOLE;2-(prop-2-en-1-ylsulfanyl)-1H-benzimidazole;MLS000054421;2-allylthiobenzimidazole;Maybridge1_006097;2-Allylthio-1H-benzimidazole;F0176-0175;IFLab1_004455;SCHEMBL1939001;CHEMBL1502978;2-allylsulfanyl-1H-benzimidazole;HMS558N03;CCG-813;DTXSID40364577;REGID_for_CID_1605100;HMS2175B17;allyl 1H-benzimidazol-2-yl sulfide;BCA38904;BBL002437;MFCD00124393;STK123135;AKOS000275656;IDI1_010210;1H-Benzimidazole, 2-(2-propenylthio)-;SMR000066154;BB 0219623;CS-0235818;EU-0066898;EN300-16177;AE-641/01658054;Z54336807

Chemical Property of 2-(Allylthio)benzimidazole

Chemical Property:

• PSA: 53.98000
• LogP: 2.84100
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 190.05646950
• Heavy Atom Count: 13
• Complexity: 184

Purity/Quality:

99% ^*data from raw suppliers

2-(prop-2-en-1-ylsulfanyl)-1H-1,3-benzodiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCSC1=NC2=CC=CC=C2N1

Technology Process of 2-(Allylthio)benzimidazole

There total 10 articles about 2-(Allylthio)benzimidazole 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: 96.0%

allyl bromide (106-95-6) + Benzimidazol-2-thiol (134469-07-1) → 2-(allylthio)-1H-benzimidazole (51389-04-9)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In acetone; at 20 ℃; for 0.05h; Sonication;

DOI:10.1016/j.ultsonch.2010.03.002

Reference yield: 89.0%

Benzimidazol-2-thiol (134469-07-1) → 2-(allylthio)-1H-benzimidazole (51389-04-9)

Guidance literature:

With sodium hydroxide; Amberlite IRA-400 chloride form; In water; acetone;

DOI:10.1080/00304940509354982

Reference yield: 88.0%

allyl bromide (106-95-6) + 1,2-diamino-benzene (95-54-5) → 2-(allylthio)-1H-benzimidazole (51389-04-9)

Guidance literature:

1,2-diamino-benzene; With Thiram; In water; at 120 ℃; Green chemistry;

allyl bromide; With potassium carbonate; In water; at 80 ℃; for 1h; Green chemistry;

DOI:10.1021/acs.joc.8b02136

upstream raw materials:

2,3-dihydrobenzimidazol-2-thione

allyl bromide

1,2-diamino-benzene

Benzimidazol-2-thiol

Downstream raw materials:

3-Methyl-2,3-dihydrothiazolo<3,2-a>benzimidazol

N-allyl-2-mercaptobenzimidazole

2H-1,3-thiazino<3,2-a>benzimidazole

4H-benzimidazo[2,1-b][1,3]thiazine