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

Base Information

• Chemical Name: 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
• CAS No.: 29476-14-0
• Molecular Formula: C15H13NS2
• Molecular Weight: 271.40000
• NSC Number: 667463
• DSSTox Substance ID: DTXSID60369529
• Nikkaji Number: J516.260B
• Wikidata: Q27165585
• ChEMBL ID: CHEMBL1999772
• Mol file: 29476-14-0.mol

Synonyms:2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione;NSC667463;29476-14-0;2-Phenyl-2,3-dihydro-1,5-benzothiazepine-4(5H)-thione;Maybridge4_003408;Oprea1_024123;CHEMBL1999772;CHEBI:93845;FQEWVXXAJZVQAC-UHFFFAOYSA-;DTXSID60369529;HMS1530K20;CCG-248017;NSC-667463;NCGC00175876-01;NCI60_023454;AJ-091/33281045;BRD-A32241587-001-01-8;Q27165585;2,3-Dihydro-2-phenyl-1,5-benzothiazepine-4(5H)-thione;2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-thione;2-phenyl-3,5-dihydro-2H-[1,5]benzothiazepine-4-thione;2-Phenyl-2,3-dihydro-1,5-benzothiazepine-4(5H)-thione #;InChI=1/C15H13NS2/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)

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

Chemical Property:

• PSA: 76.46000
• LogP: 4.31910
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 271.04894177
• Heavy Atom Count: 18
• Complexity: 299

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(SC2=CC=CC=C2NC1=S)C3=CC=CC=C3

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

There total 2 articles about 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-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: 70.0%

2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one (29476-22-0) → 2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-thione (29476-14-0)

Guidance literature:

With Lawessons reagent; In toluene; for 3h; Heating;

DOI:10.1002/ardp.19923251108

Reference yield:

1-oxo-2-phenyl-1,2,3,5-tetrahydro-1λ4-benzo[b][1,4]thiazepin-4-one (73859-98-0) → 2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-thione (29476-14-0)

Guidance literature:

With Lawessons reagent; In tetrahydrofuran; Yield given; Ambient temperature;

DOI:10.1016/0040-4039(92)88049-B

Reference yield: 97.0%

2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-thione (29476-14-0) + methyl iodide (74-88-4) → 2,3-dihydro-4-methylthio-2-phenyl-1,5-benzothiazepine (29476-15-1)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 20 ℃; for 1.5h;

DOI:10.1002/jhet.5570250421

upstream raw materials:

2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one

1-oxo-2-phenyl-1,2,3,5-tetrahydro-1λ⁴-benzo[b][1,4]thiazepin-4-one

Downstream raw materials:

2,3-dihydro-4-methylthio-2-phenyl-1,5-benzothiazepine

2-Phenyl-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one oxime

(2-Phenyl-2,3-dihydro-benzo[b][1,4]thiazepin-4-yl)-hydrazine

1-Chloromethyl-5-phenyl-4,5-dihydro-6-thia-2,3,10b-triaza-benzo[e]azulene

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