N-(1-Methyl-1-oxido-3H-1,2-benzisothiazol-3-ylidene)-N'-phenylurea

Base Information

• Chemical Name: N-(1-Methyl-1-oxido-3H-1,2-benzisothiazol-3-ylidene)-N'-phenylurea
• CAS No.: 58099-01-7
• Molecular Formula: C₁₅H₁₃N₃O₂S
• Molecular Weight: 299.353
• NSC Number: 297614
• Mol file: 58099-01-7.mol

Synonyms:58099-01-7;NSC297614;NSC 297614;N-(1-Methyl-1-oxido-3H-1,2-benzisothiazol-3-ylidene)-N'-phenylurea;NSC-297614;(1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenyl-urea

Chemical Property of N-(1-Methyl-1-oxido-3H-1,2-benzisothiazol-3-ylidene)-N'-phenylurea

Chemical Property:

• Density: 1.34g/cm³
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 299.07284784
• Heavy Atom Count: 21
• Complexity: 557

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CS1(=NC(=NC(=O)NC2=CC=CC=C2)C3=CC=CC=C31)=O
• Isomeric SMILES: CS1(=N/C(=N\C(=O)NC2=CC=CC=C2)/C3=CC=CC=C31)=O

Technology Process of N-(1-Methyl-1-oxido-3H-1,2-benzisothiazol-3-ylidene)-N'-phenylurea

There total 3 articles about N-(1-Methyl-1-oxido-3H-1,2-benzisothiazol-3-ylidene)-N'-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:

2-methanesulfinyl-benzamide (54705-22-5) → 1-methyl-3-phenylcarbamoylimino-3H-1λ4-benzo[d]isothiazole 1-oxide (58099-01-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. H₃PO₄, P₂O₅, NaN₃

2: acetone / Heating

With sodium azide; phosphoric acid; phosphorus pentoxide; In acetone;

Reference yield:

2-methylsulfanyl-benzamide (54705-16-7) → 1-methyl-3-phenylcarbamoylimino-3H-1λ4-benzo[d]isothiazole 1-oxide (58099-01-7)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. H₂O₂

2: aq. H₃PO₄, P₂O₅, NaN₃

3: acetone / Heating

With sodium azide; phosphoric acid; dihydrogen peroxide; phosphorus pentoxide; In acetone;

Reference yield:

2-methanesulfinyl-benzonitrile (22912-53-4,55715-60-1) → 1-methyl-3-phenylcarbamoylimino-3H-1λ4-benzo[d]isothiazole 1-oxide (58099-01-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. H₃PO₄, P₂O₅, NaN₃

2: acetone / Heating

With sodium azide; phosphoric acid; phosphorus pentoxide; In acetone;

upstream raw materials:

2-methanesulfinyl-benzamide

2-methanesulfinyl-benzonitrile

2-methylsulfanyl-benzamide