1H-Indole-3-carbothioamide

Base Information

• Chemical Name: 1H-Indole-3-carbothioamide
• CAS No.: 59108-90-6
• Molecular Formula: C9H8N2S
• Molecular Weight: 176.242
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70483725
• Mol file: 59108-90-6.mol

Synonyms:59108-90-6;1H-INDOLE-3-CARBOTHIOAMIDE;1H-indole-3-carbothioic acid amide;Indole-3-thio Carboxamide;INDOLE-3-THIOCARBOXAMIDE;SCHEMBL16781064;DTXSID70483725;MFCD01993552;AB10607;CS-0068275;FT-0691096;Indole-3-thiocarboxamide, 97%, AldrichCPR;A869278

Chemical Property of 1H-Indole-3-carbothioamide

Chemical Property:

• PSA: 73.90000
• LogP: 2.50240
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 176.04081944
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

97% ^*data from raw suppliers

1H-Indole-3-carbothioicAcidAmide ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)C(=S)N

Technology Process of 1H-Indole-3-carbothioamide

There total 5 articles about 1H-Indole-3-carbothioamide 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: 89.0%

3-cyano-1H-indole (5457-28-3) → 1H-indole-3-carbothioamide (59108-90-6)

Guidance literature:

With sodium hydrogen sulfide; magnesium chloride; In N,N-dimethyl-formamide; at 40 ℃;

DOI:10.1021/acs.jafc.9b04093

Reference yield:

indole (120-72-9) → 1H-indole-3-carbothioamide (59108-90-6)

Guidance literature:

Multi-step reaction with 2 steps

1: acetonitrile / 0 - 20 °C

2: Lawessons reagent / toluene / Reflux

With Lawessons reagent; In toluene; acetonitrile;

DOI:10.3390/md14120226

Reference yield:

1H-indole-3-carboxamide (1670-85-5) → 1H-indole-3-carbothioamide (59108-90-6)

Guidance literature:

With Lawessons reagent; In toluene; Reflux;

DOI:10.3390/md14120226

upstream raw materials:

3-cyano-1H-indole

Indole-3-carboxaldehyde

indole

1H-indole-3-carboxamide

Downstream raw materials:

C₁₇H₁₁ClN₂S

2-(1H-indol-3-yl)-4-phenylthiazole

camalexin

2-(1H-indol-3-yl)-4-(1-tosyl-1H-indol-3-yl)thiazole