3-Amino-1-[(4-fluorophenyl)methyl]thiourea

Base Information

• Chemical Name: 3-Amino-1-[(4-fluorophenyl)methyl]thiourea
• CAS No.: 871548-21-9
• Molecular Formula: C₈H₁₀FN₃S
• Molecular Weight: 199.252
• DSSTox Substance ID: DTXSID001230777
• Mol file: 871548-21-9.mol

Synonyms:3-amino-1-[(4-fluorophenyl)methyl]thiourea;871548-21-9;N-(4-fluorobenzyl)hydrazinecarbothioamide;1-amino-3-[(4-fluorophenyl)methyl]thiourea;Maybridge4_003557;DTXSID001230777;HMS1531B15;MFCD00113788;AKOS001146169;EN300-14930;N-[(4-Fluorophenyl)methyl]hydrazinecarbothioamide;BRD-K77033949-001-01-6;Z111411728

Chemical Property of 3-Amino-1-[(4-fluorophenyl)methyl]thiourea

Chemical Property:

• XLogP3: 0.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.05794667
• Heavy Atom Count: 13
• Complexity: 169

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1CNC(=S)NN)F

Technology Process of 3-Amino-1-[(4-fluorophenyl)methyl]thiourea

There total 3 articles about 3-Amino-1-[(4-fluorophenyl)methyl]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: 63.0%

carbon disulfide (75-15-0,12122-00-8) + para-fluorobenzylamine (140-75-0) → N-(4-fluorobenzyl)hydrazinecarbothioamide (871548-21-9)

Guidance literature:

carbon disulfide; para-fluorobenzylamine; With triethylamine; In methanol; at 20 ℃;

With methyl iodide; In methanol; at -10 - 20 ℃; for 2h;

With hydrazine hydrate; In methanol; for 4h; Reflux;

DOI:10.1080/07391102.2021.1942212

Reference yield:

para-fluorobenzylamine (140-75-0) → N-(4-fluorobenzyl)hydrazinecarbothioamide (871548-21-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: triethylamine / methanol / 2.25 h / 20 - 30 °C

1.2: 2.33 h / -10 - 20 °C

2.1: hydrazine hydrate / ethanol / 2 h / Reflux

With hydrazine hydrate; triethylamine; In methanol; ethanol;

DOI:10.1016/j.bmc.2016.12.012

Reference yield:

C9H10FNS2 → N-(4-fluorobenzyl)hydrazinecarbothioamide (871548-21-9)

Guidance literature:

With hydrazine hydrate; In ethanol; for 2h; Reflux;

DOI:10.1016/j.bmc.2016.12.012

upstream raw materials:

para-fluorobenzylamine

carbon disulfide

Downstream raw materials:

C₂₇H₂₃F₅N₄O₂S