N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-ethylurea hydrate (2:1)

Base Information

• Chemical Name: N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-ethylurea hydrate (2:1)
• CAS No.: 74797-34-5
• Molecular Formula: C₁₇H₁₈N₂OS
• Molecular Weight: 298.409
• DSSTox Substance ID: DTXSID10996324
• ChEMBL ID: CHEMBL1851930
• Mol file: 74797-34-5.mol

Synonyms:74797-34-5;N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-ethylurea hydrate (2:1);VUFB-12507;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea;Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-ethyl-, hydrate (2:1);N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-N'-ethylurea;Oprea1_053362;CHEMBL1851930;DTXSID10996324;UDTQLIFTMFDQAL-UHFFFAOYSA-N;AKOS005066031;LS-159844;AE-641/30117033;N-(6,11-Dihydrodibenzo[b,e]thiepin-11-yl)-N'-ethylcarbamimidic acid

Chemical Property of N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-ethylurea hydrate (2:1)

Chemical Property:

• Vapor Pressure: 1.42E-10mmHg at 25°C
• Boiling Point: 511.4°C at 760 mmHg
• Flash Point: 263.1°C
• PSA: 154.47000
• Density: 1.24g/cm³
• LogP: 8.52790
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 298.11398438
• Heavy Atom Count: 21
• Complexity: 363

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCNC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13

Technology Process of N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-ethylurea hydrate (2:1)

There total 5 articles about N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-ethylurea hydrate (2:1) 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: 86.0%

11-amino-6,11-dihydrodibenzothiepin (1745-53-5) + ethyl isocyanate (109-90-0) → 1-(5,11-Dihydro-10-thia-dibenzo[a,d]cyclohepten-5-yl)-3-ethyl-urea (74797-34-5)

Guidance literature:

In toluene; 1) 15 min., 65-72 deg C; 2) 1.5 h, 70-80 deg C;

DOI:10.1135/cccc19800517

Reference yield:

6,11-dihydrodibenzo[b,e]thiepin-11-ol (1745-46-6) → 1-(5,11-Dihydro-10-thia-dibenzo[a,d]cyclohepten-5-yl)-3-ethyl-urea (74797-34-5)

Guidance literature:

Multi-step reaction with 4 steps

1: 99 percent / 4-toluenesulfonic acid / acetic acid / 1) 37 deg C, 6h; 2) room temp., overnight

2: 1) KOH, 2) 5M HCl / 1) 95 percent ethanol, 6h, reflux; 2) water

3: NH₄OH / H₂O

4: 86 percent / toluene / 1) 15 min., 65-72 deg C; 2) 1.5 h, 70-80 deg C

With hydrogenchloride; potassium hydroxide; ammonium hydroxide; toluene-4-sulfonic acid; In water; acetic acid; toluene;

DOI:10.1135/cccc19800517

Reference yield:

ethyl N-(6,11-dihydrodibenzothiepin-11-yl)carbamate (74797-18-5) → 1-(5,11-Dihydro-10-thia-dibenzo[a,d]cyclohepten-5-yl)-3-ethyl-urea (74797-34-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 96 percent / 2-aminoethanol / 5.5 h / 160 - 168 °C / Heating

2: 86 percent / toluene / 1) 15 min., 65-72 deg C; 2) 1.5 h, 70-80 deg C

With ethanolamine; In toluene;

DOI:10.1135/cccc19800517

upstream raw materials:

11-amino-6,11-dihydrodibenzothiepin

ethyl isocyanate

6,11-dihydrodibenzo[b,e]thiepin-11-ol

(5,11-Dihydro-10-thia-dibenzo[a,d]cyclohepten-5-yl)-carbamic acid tert-butyl ester