Dibenzo[b,f][1,4]thiazepine-11(10H)-thione

Base Information

• Chemical Name: Dibenzo[b,f][1,4]thiazepine-11(10H)-thione
• CAS No.: 30690-43-8
• Molecular Formula: C₁₃H₉NS₂
• Molecular Weight: 243.353
• NSC Number: 48666
• DSSTox Substance ID: DTXSID90349854
• Nikkaji Number: J2.664.370H
• ChEMBL ID: CHEMBL1413254
• Mol file: 30690-43-8.mol

Synonyms:Dibenzo[b,f][1,4]thiazepine-11(10H)-thione;5H-benzo[b][1,4]benzothiazepine-6-thione;30690-43-8;NSC48666;MLS000705760;SCHEMBL7970097;CHEMBL1413254;SCHEMBL12844946;DTXSID90349854;HMS2629G15;NSC-48666;AKOS005064169;SMR000224881;dibenzo[b,f]-1,4-thiazepin-11(10H)-thione;AE-641/00770058;10,11-Dihydrodibenzo[b,f][1,4]thiazepin-11-thione

Chemical Property of Dibenzo[b,f][1,4]thiazepine-11(10H)-thione

Chemical Property:

• Vapor Pressure: 3.06E-06mmHg at 25°C
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 243.01764164
• Heavy Atom Count: 16
• Complexity: 279

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=S)NC3=CC=CC=C3S2

Technology Process of Dibenzo[b,f][1,4]thiazepine-11(10H)-thione

There total 3 articles about Dibenzo[b,f][1,4]thiazepine-11(10H)-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: 65.0%

dibenzo[b,f][1,4]thiazepin-11-one (3159-07-7) → dibenzo-1,4-thiazepin-11(10H)-thione (30690-43-8)

Guidance literature:

With tetraphosphorus decasulfide; In pyridine; for 6.5h; Heating;

DOI:10.1135/cccc19831465

Reference yield:

2-((2-aminophenyl)thio)benzoic acid (54920-98-8) → dibenzo-1,4-thiazepin-11(10H)-thione (30690-43-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 95 percent / polyphosphoric acid / 2 h / 140 °C

2: 65 percent / P₂S₅ / pyridine / 6.5 h / Heating

With PPA; tetraphosphorus decasulfide; In pyridine;

DOI:10.1135/cccc19831465

Reference yield:

→ dibenzo-1,4-thiazepin-11(10H)-thione (30690-43-8)

Guidance literature:

Diethyl-3-(p-phenylthio)-phenylthioharnstoff,Erhitzen;

upstream raw materials:

dibenzo[b,f][1,4]thiazepin-11-one

2-((2-aminophenyl)thio)benzoic acid

Downstream raw materials:

ethyl 3-(4-[2-(dibenzo[b,f]-1,4-thiazepin-11-ylamino)ethoxy]phenyl)-2-ethoxypropionate

3-bromodibenzo-1,2,4-triazolo<4,3-d>-1,4-thiazepine

dibenzo-1,2,4-triazolo<4,3-d>-1,4-thiazepine

11-hydrazinodibenzo-1,4-thiazepine