2(3H)-Benzothiazolimine, 3-phenyl-

Base Information

• Chemical Name: 2(3H)-Benzothiazolimine, 3-phenyl-
• CAS No.: 46493-66-7
• Molecular Formula: C13H10N2S
• Molecular Weight: 226.302
• DSSTox Substance ID: DTXSID00353149
• Nikkaji Number: J1.588.022H
• Wikidata: Q82130607
• ChEMBL ID: CHEMBL1548242
• Mol file: 46493-66-7.mol

Synonyms:2(3H)-Benzothiazolimine, 3-phenyl-;MLS000097865;46493-66-7;Enamine_000100;Oprea1_000149;2-imino-3-phenylbenzothiazoline;CHEMBL1548242;DTXSID00353149;HMS1394E12;HMS2441N11;CCG-56479;STL183153;AKOS001033623;3-phenyl-1,3-benzothiazol-2(3H)-imine;SMR000060000;SR-01000630413-2;Z56761093

Chemical Property of 2(3H)-Benzothiazolimine, 3-phenyl-

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 226.05646950
• Heavy Atom Count: 16
• Complexity: 273

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C3=CC=CC=C3SC2=N

Technology Process of 2(3H)-Benzothiazolimine, 3-phenyl-

There total 4 articles about 2(3H)-Benzothiazolimine, 3-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: 74.0%

1-benzoyl-3-phenylthiourea (4921-82-8) + 2-bromo benzene diazonium chloride (34835-57-9) → 3-phenyl-2,3-dihydro-1,3-benzothiazol-2-imine (46493-66-7)

Guidance literature:

With sodium t-butanolate; at 0 ℃; Reflux;

DOI:10.4067/s0717-97072020000204853

Reference yield: 68.6%

1,1-diphenylthiourea (3898-08-6) → 3-phenyl-2,3-dihydro-1,3-benzothiazol-2-imine (46493-66-7)

Guidance literature:

With bromine; In chloroform;

DOI:10.1021/ja010659k

Reference yield:

diphenylamine hydrochloride (537-67-7) → 3-phenyl-2,3-dihydro-1,3-benzothiazol-2-imine (46493-66-7)

Guidance literature:

Multi-step reaction with 2 steps

1: HCl

2: 68.6 percent / bromine / CHCl₃

With hydrogenchloride; bromine; In chloroform;

DOI:10.1021/ja010659k

upstream raw materials:

1,1-diphenylthiourea

diphenylamine hydrochloride

1-benzoyl-3-phenylthiourea

2-bromo benzene diazonium chloride

Downstream raw materials:

(4-phenyl-benzo[f]quinolin-3-yl)-(3-phenyl-benzothiazol-2-yl)-methinium ; iodide

2-(phenylamino)-benzenethiol

2-methylimino-3-phenylbenzothiazoline

bis-(3-phenyl-3H-benzothiazol-2-ylidene)-urea