2-Propanol, 1-((5-((1H-indol-3-ylmethyl)amino)-2,3,4-thiadiazol-2-yl)thio)-3-((4-methylphenyl)amino)-

Base Information

• Chemical Name: 2-Propanol, 1-((5-((1H-indol-3-ylmethyl)amino)-2,3,4-thiadiazol-2-yl)thio)-3-((4-methylphenyl)amino)-
• CAS No.: 86717-08-0
• Molecular Formula: C₂₁H₂₃N₅OS₂
• Molecular Weight: 425.579
• DSSTox Substance ID: DTXSID201007061
• Mol file: 86717-08-0.mol

Synonyms:BRN 6010743;2-Propanol, 1-((5-((1H-indol-3-ylmethyl)amino)-2,3,4-thiadiazol-2-yl)thio)-3-((4-methylphenyl)amino)-;86717-08-0;DTXSID201007061;LS-122381;1-[(5-{[(1H-Indol-3-yl)methyl]imino}-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-methylanilino)propan-2-ol

Chemical Property of 2-Propanol, 1-((5-((1H-indol-3-ylmethyl)amino)-2,3,4-thiadiazol-2-yl)thio)-3-((4-methylphenyl)amino)-

Chemical Property:

• Vapor Pressure: 7.83E-22mmHg at 25°C
• Boiling Point: 721.2°Cat760mmHg
• Flash Point: 390°C
• Density: 1.38g/cm³
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 425.13440272
• Heavy Atom Count: 29
• Complexity: 494

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)NCC(CSC2=NN=C(S2)NCC3=CNC4=CC=CC=C43)O

Technology Process of 2-Propanol, 1-((5-((1H-indol-3-ylmethyl)amino)-2,3,4-thiadiazol-2-yl)thio)-3-((4-methylphenyl)amino)-

There total 3 articles about 2-Propanol, 1-((5-((1H-indol-3-ylmethyl)amino)-2,3,4-thiadiazol-2-yl)thio)-3-((4-methylphenyl)amino)- 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: 50.0%

p-toluidine (106-49-0,12221-03-3) + 3-<(2-Aminomethyl)-5-(3-epoxypropylmercapto)-1,3,4-thiadiazolyl>indole (86717-02-4) → 1-{5-[(1H-Indol-3-ylmethyl)-amino]-[1,3,4]thiadiazol-2-ylsulfanyl}-3-p-tolylamino-propan-2-ol (86717-08-0)

Guidance literature:

With sodium hydroxide; In methanol; Heating;

DOI:10.1002/ardp.19833160604

Reference yield:

indole (120-72-9) → 1-{5-[(1H-Indol-3-ylmethyl)-amino]-[1,3,4]thiadiazol-2-ylsulfanyl}-3-p-tolylamino-propan-2-ol (86717-08-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / conc. HCl / methanol / 2 h / Heating

2: 54 percent / 1.) 10percent aq. NaOH / ethanol / 2.) reflux, 3 h

3: 50 percent / 10percent aq. NaOH / methanol / Heating

With hydrogenchloride; sodium hydroxide; In methanol; ethanol;

DOI:10.1002/ardp.19833160604

Reference yield:

3-<(2-Aminomethyl)-5-mercapto-1,3,4-thiadiazolyl>indole (86717-01-3) → 1-{5-[(1H-Indol-3-ylmethyl)-amino]-[1,3,4]thiadiazol-2-ylsulfanyl}-3-p-tolylamino-propan-2-ol (86717-08-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 54 percent / 1.) 10percent aq. NaOH / ethanol / 2.) reflux, 3 h

2: 50 percent / 10percent aq. NaOH / methanol / Heating

With sodium hydroxide; In methanol; ethanol;

DOI:10.1002/ardp.19833160604

upstream raw materials:

p-toluidine

3-<(2-Aminomethyl)-5-(3-epoxypropylmercapto)-1,3,4-thiadiazolyl>indole

indole

3-<(2-Aminomethyl)-5-mercapto-1,3,4-thiadiazolyl>indole