2H-1,5-Benzodiazepine-2-thione, 1,3-dihydro-4-phenyl-

Base Information

• Chemical Name: 2H-1,5-Benzodiazepine-2-thione, 1,3-dihydro-4-phenyl-
• CAS No.: 41054-45-9
• Molecular Formula: C15H12N2S
• Molecular Weight: 252.34
• DSSTox Substance ID: DTXSID90194023
• Nikkaji Number: J1.875.714A
• Mol file: 41054-45-9.mol

Synonyms:BRN 0747528;2H-1,5-BENZODIAZEPINE-2-THIONE, 1,3-DIHYDRO-4-PHENYL-;AN-18;41054-45-9;1,3-Dihydro-4-phenyl-2H-1,5-benzodiazepine-2-thione;5-24-04-00359 (Beilstein Handbook Reference);4-phenyl-1,3-dihydro-2H-1,5-benzodiazepine-2-thione;SCHEMBL11625970;DTXSID90194023;FXJFEZPRBYYKHS-UHFFFAOYSA-N;CCG-126851;LS-34124;4-Phenyl-1H-1,5-benzodiazepine-2(3H)-thione;2,3-dihydro-4-phenyl-1H-1,5-benzodiazepine-2-thione;4-Phenyl-1,3-dihydrobenzo[b][1,4]diazepine-2-thione;4-phenyl-1.3-dihydro-2H-1.5-benzodiazepine-2-thione

Chemical Property of 2H-1,5-Benzodiazepine-2-thione, 1,3-dihydro-4-phenyl-

Chemical Property:

• Vapor Pressure: 3.34E-06mmHg at 25°C
• Boiling Point: 387.3°C at 760 mmHg
• Flash Point: 188°C
• Density: 1.22g/cm³
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 252.07211956
• Heavy Atom Count: 18
• Complexity: 344

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(=NC2=CC=CC=C2NC1=S)C3=CC=CC=C3

Technology Process of 2H-1,5-Benzodiazepine-2-thione, 1,3-dihydro-4-phenyl-

There total 5 articles about 2H-1,5-Benzodiazepine-2-thione, 1,3-dihydro-4-phenyl- 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: 83.0%

4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one (16439-95-5) → 4-phenyl-1,3-dihydro-2H-1,5-benzodiazepine-2-thione (41054-45-9)

Guidance literature:

With tetraphosphorus decasulfide; In pyridine; at 100 - 110 ℃; for 1h; Heating;

DOI:10.1007/BF00472558

Reference yield: 67.0%

carbon disulfide (75-15-0,12122-00-8) + N1-(1-phenylethenyl)benzene-1,2-diamine → 4-phenyl-1,3-dihydro-2H-1,5-benzodiazepine-2-thione (41054-45-9)

Guidance literature:

With pyridine; In dimethyl sulfoxide; at 20 ℃; for 4h;

DOI:10.1134/S1070428021070150

Reference yield:

acetophenone (98-86-2) → 4-phenyl-1,3-dihydro-2H-1,5-benzodiazepine-2-thione (41054-45-9)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid / ethanol / 6 h / Reflux

2: pyridine / dimethyl sulfoxide / 4 h / 20 °C

With pyridine; acetic acid; In ethanol; dimethyl sulfoxide;

DOI:10.1134/S1070428021070150

upstream raw materials:

4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one

1,2-diamino-benzene

acetophenone

carbon disulfide

Downstream raw materials:

1-phenylvinylbenzimidazole-2-thione

1-methyl-5-phenyl-4H-1,2,4-triazolo<4,3-a><1,5>benzodiazepine

2-methylthio-4-phenyl-3H-1,5-benzodiazepine

N-<5(3)-phenyl-3(5)-pyrazolyl>-1-amino-2-aminobenzene