(+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione

Base Information

• Chemical Name: (+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione
• CAS No.: 137332-55-9
• Molecular Formula: C16H20FN3S
• Molecular Weight: 305.4135
• DSSTox Substance ID: DTXSID60160139
• Nikkaji Number: J1.572.192H,J443.657A
• ChEMBL ID: CHEMBL58119

Synonyms:NSC 638581;CHEMBL58119;137332-55-9;(+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione;NSC638581;TIBO CACVII-23;(+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo[4,5,1-jk][1,4]benzodiazepine-2-(1H)-thione;SCHEMBL8844411;DTXSID60160139;BDBM50036586;(5R)-5beta-Methyl-6-(3-methyl-2-butenyl)-8-fluoro-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione;(S)-5-Fluoro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione;4,5,6,7-Tetrahydro-5alpha-methyl-6-(3-methyl-2-butenyl)-8-fluoroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione;5-Fluoro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione

Chemical Property of (+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione

Chemical Property:

• Vapor Pressure: 5.1E-07mmHg at 25°C
• Boiling Point: 412.6°Cat760mmHg
• Flash Point: 203.4°C
• Density: 1.27g/cm³
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 305.13619699
• Heavy Atom Count: 21
• Complexity: 449

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN2C3=C(C=CC(=C3CN1CC=C(C)C)F)NC2=S
• Isomeric SMILES: C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)F)NC2=S

Technology Process of (+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione

There total 10 articles about (+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione 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: 43.0%

(S)-6-fluoro-2,3,4,5-tetrahydro-3-methyl-4-(3-methyl-2-butenyl)-1H-1,4-benzodiazepin-9-amine (164728-84-1) + 1,1'-Thiocarbonyldiimidazole (6160-65-2) → (+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo<4,5,1-jk><1,4>benzodiazepine-2(1H)-thione (137332-55-9,257891-66-0)

Guidance literature:

DOI:10.1021/jm00005a006

Reference yield:

(+)-(S)-6-Fluoro-3-methyl-9-nitro-2,3,4,5-tetrahydro-1H-<1,4>benzodiazepine (137332-59-3) → (+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo<4,5,1-jk><1,4>benzodiazepine-2(1H)-thione (137332-55-9,257891-66-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / Na₂CO₃, KI / dimethylformamide / 16 h / Ambient temperature

2: 2.78 g / NH₂NH₂*H₂O / Raney Ni / tetrahydrofuran

3: 43 percent

With sodium carbonate; hydrazine hydrate; potassium iodide; nickel; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.1021/jm00005a006

Reference yield:

(+)-(S)-6-Fluoro-3-methyl-4-(3-methyl-2-butenyl)-9-nitro-2,3,4,5-tetrahydro-1H-<1,4>benzodiazepine (137332-64-0) → (+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo<4,5,1-jk><1,4>benzodiazepine-2(1H)-thione (137332-55-9,257891-66-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.78 g / NH₂NH₂*H₂O / Raney Ni / tetrahydrofuran

2: 43 percent

With hydrazine hydrate; nickel; In tetrahydrofuran;

DOI:10.1021/jm00005a006

upstream raw materials:

carbon disulfide

(S)-6-fluoro-2,3,4,5-tetrahydro-3-methyl-4-(3-methyl-2-butenyl)-1H-1,4-benzodiazepin-9-amine

1,1'-Thiocarbonyldiimidazole

(+)-(S)-6-Fluoro-3-methyl-9-nitro-2,3,4,5-tetrahydro-1H-<1,4>benzodiazepine

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