1-(1,3-Benzothiazol-2-yl)-3-phenylurea

Base Information

• Chemical Name: 1-(1,3-Benzothiazol-2-yl)-3-phenylurea
• CAS No.: 26135-12-6
• Molecular Formula: C14H11N3OS
• Molecular Weight: 269.327
• European Community (EC) Number: 667-305-4
• DSSTox Substance ID: DTXSID70352422
• Nikkaji Number: J3.361.805K
• Wikidata: Q27198922
• ChEMBL ID: CHEMBL1610566
• Mol file: 26135-12-6.mol

Synonyms:1-(1,3-benzothiazol-2-yl)-3-phenylurea;26135-12-6;Urea, N-2-benzothiazolyl-N'-phenyl-;MLS000706325;SMR000288377;Cambridge id 7127332;Oprea1_030905;cid_726342;SCHEMBL1143751;CHEMBL1610566;BDBM49835;DTXSID70352422;CHEBI:116176;HMS2703G10;CCG-41088;STK133296;AKOS000625868;1-(1,3-benzothiazol-2-yl)-3-phenyl-urea;SR-01000631188-1;Q27198922;Z44592221

Chemical Property of 1-(1,3-Benzothiazol-2-yl)-3-phenylurea

Chemical Property:

• PSA: 85.75000
• LogP: 4.02690
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 269.06228316
• Heavy Atom Count: 19
• Complexity: 320

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=O)NC2=NC3=CC=CC=C3S2

Technology Process of 1-(1,3-Benzothiazol-2-yl)-3-phenylurea

There total 9 articles about 1-(1,3-Benzothiazol-2-yl)-3-phenylurea 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: 90.0%

phenyl carbamate (64-10-8) + 2-hydroxybenzothiazole (934-34-9) → 1-(benzo[d]thiazol-2-yl)-3-phenylurea (26135-12-6)

Guidance literature:

2-hydroxybenzothiazole; With triethylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate; In 1,4-dioxane; at 20 ℃; for 2h; Inert atmosphere;

phenyl carbamate; With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 2-(3-(2-(diphenylphosphino)phenyl)-1H-pyrazol-1-yl)-4,6-dimethoxy1,3,5-triazine; caesium carbonate; In 1,4-dioxane; water; at 100 ℃; for 4h; Inert atmosphere;

DOI:10.1016/j.tet.2014.10.036

Reference yield: 55.0%

copper(l) cyanide + phenyl isocyanate (103-71-9) + 2-Aminophenyl disulfide (1141-88-4) → 1-(benzo[d]thiazol-2-yl)-3-phenylurea (26135-12-6)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; oxygen; In acetonitrile; at 60 ℃; for 3h;

DOI:10.1021/acs.orglett.6b00967

Reference yield:

2-amino-benzthiazole (136-95-8,102337-98-4,84293-42-5) → 1-(benzo[d]thiazol-2-yl)-3-phenylurea (26135-12-6)

Guidance literature:

Multi-step reaction with 3 steps

2: PbO / benzene / Heating

3: aq. HCl / Heating

With hydrogenchloride; lead(II) oxide; In benzene;

upstream raw materials:

2-amino-benzthiazole

chloroform

phenyl isocyanate

benzothiazol-2-yl-phenyl-carbodiimide