3-Aminothiobenzamide

Base Information

• Chemical Name: 3-Aminothiobenzamide
• CAS No.: 78950-36-4
• Molecular Formula: C7H8N2S
• Molecular Weight: 152.22
• Hs Code.: 2930909090
• European Community (EC) Number: 674-677-1
• DSSTox Substance ID: DTXSID10366200
• Mol file: 78950-36-4.mol

Synonyms:3-Aminothiobenzamide;78950-36-4;3-aminobenzothioamide;3-Aminobenzenecarbothioamide;3-AMINO-THIOBENZAMIDE;3-amino Benzthioamide;3-Aminobenzenecarbothioamide #;SCHEMBL1091579;DTXSID10366200;MFCD04973325;AKOS012535884;AB21283;AS-44306;PD019765;CS-0186764;A839538

Chemical Property of 3-Aminothiobenzamide

Chemical Property:

• Vapor Pressure: 7.04E-05mmHg at 25°C
• Melting Point: 127-131℃
• Refractive Index: 1.719
• Boiling Point: 343.4 °C at 760 mmHg
• PKA: 12.91±0.29(Predicted)
• Flash Point: 161.5 °C
• PSA: 84.13000
• Density: 1.286 g/cm³
• LogP: 2.18450
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Sensitive.: Air & Moisture Sensitive
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 152.04081944
• Heavy Atom Count: 10
• Complexity: 136

Purity/Quality:

98%min ^*data from raw suppliers

3-Aminothiobenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-43-36-22
• Safety Statements: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N)C(=S)N
• Description: 3-amino Benzthioamide is a synthetic intermediate useful for pharmaceutical synthesis.

Technology Process of 3-Aminothiobenzamide

There total 2 articles about 3-Aminothiobenzamide 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: 72.0%

m-cyanoaniline (2237-30-1) → 3-amino-thiobenzoic acid amide (78950-36-4)

Guidance literature:

With pyridine; hydrogen sulfide; triethylamine; at 20 ℃;

DOI:10.1016/S0014-827X(99)00060-9

Reference yield:

m-cyanoaniline (2237-30-1) → 3-amino-thiobenzoic acid amide (78950-36-4)

Guidance literature:

Reference yield: 81.0%

3-amino-thiobenzoic acid amide (78950-36-4) + ethyl bromo(2-ethyl-2H-tetrazol-5-yl)acetate → 2-(3-aminophenyl)-5-(2-ethyl-2H-tetrazol-5-yl)-1,3-thiazol-4-ol

Guidance literature:

In ethanol; at 100 ℃; for 0.5h; Microwave irradiation;

DOI:10.1021/acs.jmedchem.1c01647

upstream raw materials:

m-cyanoaniline

Downstream raw materials:

2-{2-[2-(3-amino-phenyl)-thiazol-4-yl]-ethyl}-isoindole-1,3-dione

2-(3-aminophenyl)-4,5-dimethylthiazole

Refernces