Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (5S)-

Base Information

• Chemical Name: Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (5S)-
• CAS No.: 136722-77-5
• Molecular Formula: C15H19N3S
• Molecular Weight: 273.3965
• DSSTox Substance ID: DTXSID00159901
• Nikkaji Number: J449.421K
• ChEMBL ID: CHEMBL1098620
• Mol file: 136722-77-5.mol

Synonyms:136722-77-5;Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (5S)-;Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (S)-;methyl(2-methylallyl)[?]thione;Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (5S)-;Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (S)-;CHEMBL1098620;DTXSID00159901;[5S,(+)]-4,5,6,7-Tetrahydro-5-methyl-6-(2-methyl-2-propenyl)imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione

Chemical Property of Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (5S)-

Chemical Property:

• Vapor Pressure: 3.08E-06mmHg at 25°C
• Boiling Point: 388.4°Cat760mmHg
• Flash Point: 188.7°C
• Density: 1.23g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 273.12996879
• Heavy Atom Count: 19
• Complexity: 395

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN2C3=C(CN1CC(=C)C)C=CC=C3NC2=S
• Isomeric SMILES: C[C@H]1CN2C3=C(CN1CC(=C)C)C=CC=C3NC2=S

Technology Process of Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (5S)-

There total 3 articles about Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (5S)- 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:

(S)-4-Chloro-8-methyl-7-(2-methyl-allyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one → (S)-8-Methyl-7-(2-methyl-allyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione (136722-77-5,257891-75-1)

Guidance literature:

Multi-step reaction with 3 steps

1: ammonium formate / 10percent Pd/C / propan-2-ol; H₂O / 20 h

2: POCl₃, Na₂CO₃ / 60 - 110 °C

3: thiourea / ethanol / Heating

With ammonium formate; sodium carbonate; thiourea; trichlorophosphate; palladium on activated charcoal; In ethanol; water; isopropyl alcohol;

DOI:10.1021/jm00115a007

Reference yield:

(S)-1-Chloro-8-methyl-7-(2-methyl-allyl)-6,7,8,9-tetrahydro-2,7,9a-triaza-benzo[cd]azulene → (S)-8-Methyl-7-(2-methyl-allyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione (136722-77-5,257891-75-1)

Guidance literature:

With thiourea; In ethanol; Yield given; Heating;

DOI:10.1021/jm00115a007

Reference yield:

(S)-8-Methyl-7-(2-methyl-allyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one (126233-94-1) → (S)-8-Methyl-7-(2-methyl-allyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione (136722-77-5,257891-75-1)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃, Na₂CO₃ / 60 - 110 °C

2: thiourea / ethanol / Heating

With sodium carbonate; thiourea; trichlorophosphate; In ethanol;

DOI:10.1021/jm00115a007

upstream raw materials:

(S)-8-Methyl-7-(2-methyl-allyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one