1-Isopropyl-1h-benzimidazole-2-thiol

Base Information

• Chemical Name: 1-Isopropyl-1h-benzimidazole-2-thiol
• CAS No.: 2416-65-1
• Molecular Formula: C₁₀H₁₂N₂S
• Molecular Weight: 192.285
• Hs Code.: 2933990090
• European Community (EC) Number: 866-427-7
• DSSTox Substance ID: DTXSID10352148
• Wikidata: Q82129152
• ChEMBL ID: CHEMBL1612965
• Mol file: 2416-65-1.mol

Synonyms:2416-65-1;1-Isopropyl-1H-benzoimidazole-2-thiol;1-isopropyl-1h-benzimidazole-2-thiol;1-isopropyl-1H-benzo[d]imidazole-2-thiol;3-propan-2-yl-1H-benzimidazole-2-thione;1-(propan-2-yl)-1H-1,3-benzodiazole-2-thiol;MLS000536008;Maybridge4_004242;SCHEMBL1104440;CHEMBL1612965;SCHEMBL13599975;DTXSID10352148;BIYKMLUIQQIMGB-UHFFFAOYSA-N;HMS1533A18;HMS2335N03;CAA41665;CCG-42348;MFCD02180803;STK791052;AKOS000275430;AKOS023135143;SMR000155293;1-(propan-2-yl)-1H-benzimidazole-2-thiol;BB 0219615;1-isopropyl-1H-benzimidazol-2-yl hydrosulfide;EN300-05209;A918765;AR-422/40953808;SR-01000632355-1;Z56895028;F1076-0016;2H-Benzimidazole-2-thione,1,3-dihydro-1-(1-methylethyl)-(9CI)

Chemical Property of 1-Isopropyl-1h-benzimidazole-2-thiol

Chemical Property:

• Vapor Pressure: 0.00192mmHg at 25°C
• Melting Point: 148-149 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
• Boiling Point: 291.7°Cat760mmHg
• PKA: 11.15±0.30(Predicted)
• Flash Point: 130.2°C
• PSA: 56.62000
• Density: 1.22g/cm³
• LogP: 2.90590
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 192.07211956
• Heavy Atom Count: 13
• Complexity: 215

Purity/Quality:

99%, ^*data from raw suppliers

1-Isopropyl-1H-benzoimidazole-2-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)N1C2=CC=CC=C2NC1=S

Technology Process of 1-Isopropyl-1h-benzimidazole-2-thiol

There total 5 articles about 1-Isopropyl-1h-benzimidazole-2-thiol 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: 91.4%

2-chloro-1-(1-methylethyl)-1H-benzimidazole (3705-87-1) → 1-isopropyl-1H-benzoimidazole-2-thiol (2416-65-1)

Guidance literature:

With thiourea; In ethanol; at 90 ℃; for 3h;

Reference yield: 62.0%

N-isopropylbenzimidazole (17583-50-5) → 1-isopropyl-1,3-dihydro-2H-benzimidazole-2-thione (2416-65-1)

Guidance literature:

N-isopropylbenzimidazole; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 1h; Glovebox; Schlenk technique; Inert atmosphere;

With sulfur; In tetrahydrofuran; hexane; at 20 ℃; for 3h; Schlenk technique; Inert atmosphere; Glovebox;

DOI:10.1021/acs.organomet.8b00158

Reference yield:

2-chloro-1H-benzoimidazole (4857-06-1) → 1-isopropyl-1H-benzoimidazole-2-thiol (2416-65-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 - 20 °C

1.2: 12 h / 37 °C

2.1: thiourea / ethanol / 3 h / 90 °C

With sodium hydride; thiourea; In ethanol; N,N-dimethyl-formamide; mineral oil;

upstream raw materials:

N-isopropylbenzimidazole

2-chloro-1H-benzoimidazole

2-chloro-1-(1-methylethyl)-1H-benzimidazole

Downstream raw materials:

N-isopropylbenzimidazole

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