N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)urea

Base Information

• Chemical Name: N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)urea
• CAS No.: 74797-28-7
• Molecular Formula: C₂₂H₂₀N₂OS
• Molecular Weight: 360.48
• DSSTox Substance ID: DTXSID30996321
• Mol file: 74797-28-7.mol

Synonyms:74797-28-7;N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)urea;1-benzyl-3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea;Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)-;Oprea1_179312;DTXSID30996321;UOTAKPNQGXSUSO-UHFFFAOYSA-N;AKOS005066039;LS-159848;AE-641/30117035;N-benzyl-N'-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)urea;N'-Benzyl-N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)carbamimidic acid

Chemical Property of N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)urea

Chemical Property:

• Vapor Pressure: 3.62E-14mmHg at 25°C
• Boiling Point: 595.9°Cat760mmHg
• Flash Point: 314.2°C
• PSA: 69.92000
• Density: 1.27g/cm³
• LogP: 5.47640
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 360.12963444
• Heavy Atom Count: 26
• Complexity: 465

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC=CC=C2C(C3=CC=CC=C3S1)NC(=O)NCC4=CC=CC=C4

Technology Process of N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)urea

There total 6 articles about N-(6,11-Dihydrodibenzo(b,e)thiepin-11-yl)-N'-(phenylmethyl)urea 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: 94.0%

11-amino-6,11-dihydrodibenzothiepin (1745-53-5) + benzyl isothiocyanate (3173-56-6) → 1-Benzyl-3-(5,11-dihydro-10-thia-dibenzo[a,d]cyclohepten-5-yl)-urea (74797-28-7)

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-Benzyl-3-(5,11-dihydro-10-thia-dibenzo[a,d]cyclohepten-5-yl)-urea (74797-28-7)

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: 94 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-Benzyl-3-(5,11-dihydro-10-thia-dibenzo[a,d]cyclohepten-5-yl)-urea (74797-28-7)

Guidance literature:

Multi-step reaction with 2 steps

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

2: 94 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

benzyl isothiocyanate

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

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