1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea

Base Information

• Chemical Name: 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea
• CAS No.: 871828-95-4
• Molecular Formula: C₁₈H₁₄F₆N₂OS
• Molecular Weight: 420.378
• DSSTox Substance ID: DTXSID50469325
• Nikkaji Number: J2.252.627H
• Wikidata: Q82296991
• Mol file: 871828-95-4.mol

Synonyms:871828-95-4;1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea;N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2S)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]thiourea;1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea;C18H14F6N2OS;DTXSID50469325;MolPort-035-676-695;SUSUBFXIXQAEHC-LSDHHAIUSA-N;WJB82895;MFCD27922602;AKOS022173299;DS-7281;CS-0091946;C76853;1-(3 pound not5-Bis(trifluoromethyl)phenyl)-3-((1R pound not2S)-2-hydroxy-2 pound not3-dihydro-1H-inden-1-yl)thiourea

Chemical Property of 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea

Chemical Property:

• Melting Point: 148 °C
• Boiling Point: 432.8±55.0 °C(Predicted)
• PKA: 11.60±0.70(Predicted)
• PSA: 83.42000
• Density: 1.51±0.1 g/cm3(Predicted)
• LogP: 5.28030
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 420.07310322
• Heavy Atom Count: 28
• Complexity: 547

Purity/Quality:

97% ^*data from raw suppliers

N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2S)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]thiourea, 95%, (99% ee) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(C2=CC=CC=C21)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O
• Isomeric SMILES: C1[C@@H]([C@@H](C2=CC=CC=C21)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O

Technology Process of 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea

There total 5 articles about 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea 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: 100.0%

3,5-bistrifluoromethylphenylisothiocyanate (23165-29-9) + (1S,2S)-1-amino-2,3-dihydro-1H-inden-2-ol (163061-74-3) → 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea (1210360-56-7,871828-95-4)

Guidance literature:

In dichloromethane; at 20 ℃; for 18h;

DOI:10.1055/s-0029-1217046

Reference yield: 90.0%

(1R,2S)-1-Amino-2-indanol (136030-00-7) + 3,5-bistrifluoromethylphenylisothiocyanate (23165-29-9) → 1-(3,5-bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea (871828-95-4)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1002/adsc.201400677

Reference yield: 70.0%

chloroform (67-66-3,8013-54-5) + (1R,2S)-1-Amino-2-indanol (136030-00-7) + 3,5-Bis-(trifluoromethyl)aniline (328-74-5) → 1-(3,5-bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea (871828-95-4)

Guidance literature:

chloroform; 3,5-Bis-(trifluoromethyl)aniline; With potassium tert-butylate; In 1,4-dioxane; tert-butyl alcohol; at 55 ℃; for 4h;

(1R,2S)-1-Amino-2-indanol; With sulfur; In 1,4-dioxane; tert-butyl alcohol; at 55 ℃; for 12h;

DOI:10.1021/acs.orglett.7b00819

upstream raw materials:

(1R,2S)-1-Amino-2-indanol

3,5-bistrifluoromethylphenylisothiocyanate

chloroform

3,5-Bis-(trifluoromethyl)aniline

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