1-Cyanothioformanilide

Base Information

• Chemical Name: 1-Cyanothioformanilide
• CAS No.: 4955-82-2
• Molecular Formula: C8H6N2S
• Molecular Weight: 162.215
• Hs Code.: 2930909090
• European Community (EC) Number: 633-355-0
• DSSTox Substance ID: DTXSID80369844
• Nikkaji Number: J2.632.315K
• Wikidata: Q82157127
• ChEMBL ID: CHEMBL348697
• Mol file: 4955-82-2.mol

Synonyms:1-Cyanothioformanilide;4955-82-2;Phenylcarbamothioyl cyanide;Cyanthioformanilid;Phenylcarbamothioylcyanide;N-Phenylcyanoformthioamide;CHEMBL348697;SCHEMBL5718498;2-Nitrilo-N-phenylthioacetamide;[(cyanocarbothioyl)amino]benzene;DTXSID80369844;GWWTVLNRPMKCKS-UHFFFAOYSA-N;AKOS024348824;SB75718;FT-0635486;2-METHYL-1H-PYRROLE-3,4-DICARBOXYLICACID;InChI=1/C8H6N2S/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,(H,10,11

Chemical Property of 1-Cyanothioformanilide

Chemical Property:

• Vapor Pressure: 0.0141mmHg at 25°C
• Melting Point: 77-80oC(lit.)
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 258°Cat760mmHg
• PKA: 8.55±0.70(Predicted)
• Flash Point: 109.8°C
• PSA: 67.91000
• Density: 1.31g/cm³
• LogP: 2.02248
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 162.02516937
• Heavy Atom Count: 11
• Complexity: 186

Purity/Quality:

98%Min ^*data from raw suppliers

1-CYANOTHIOFORMANILIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=S)C#N

Technology Process of 1-Cyanothioformanilide

There total 14 articles about 1-Cyanothioformanilide 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: 87.0%

potassium cyanide + 3-Phenyl-5-[2-(4-methylphenyl)-2-oxoethyl]-4-oxo-2-thioxo-1,3-thiazolidine → 2,4-bis[2-(4-methylphenyl)-2-oxoethylidene]cyclobutane-1,3-dione (1075256-92-6) + 1-cyanothioformanilide (4955-82-2)

Guidance literature:

In 1,4-dioxane; methanol; at 90 ℃; for 0.416667h;

DOI:10.1002/hlca.200890159

Reference yield: 83.0%

potassium cyanide + 3-phenylrhodanine (1457-46-1) → 1-cyanothioformanilide (4955-82-2)

Guidance literature:

In 1,4-dioxane; methanol; at 90 ℃; for 0.416667h;

DOI:10.1002/hlca.200890159

Reference yield:

phenyl-oxalamide (10543-64-3) → 1-cyanothioformanilide (4955-82-2)

Guidance literature:

Multi-step reaction with 2 steps

1: xylene; phosphorus pentasulfide

2: NaOH-solution

With diphosphorus pentasulfide; sodium hydroxide; xylene;

upstream raw materials:

N-Phenyldithiooxamide

ethanol

potassium cyanide

phenyl isothiocyanate

Downstream raw materials:

N-benzoyl-N-phenylcyanothioformamide

1-cyano-N,N-diphenylformamidine

methyl-phenyl-thiooxalamonitrile

N-Phenyldithiooxamide