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Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate
TL;DR: Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate (CAS 404894-53-7) is a chemical compound with molecular formula C17H17FN2O2S and molecular weight 332.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate
Also Known As: ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate, ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate, ethyl 4-(3-(4-fluorobenzyl)thioureido)benzoate, AJ-292/40706429, ethyl 4-{[(4-fluorobenzyl)carbamothioyl]amino}benzoate
| Molecular Formula | C17H17FN2O2S |
|---|---|
| Molecular Weight | 332.10 g/mol |
| LogP | 3.489 |
| Topological Polar Surface Area | 50.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 332.0995 |
| Heavy Atoms | 23 |
| Complexity | 671.9977 |
Chemical Identifiers
| CAS Number | 404894-53-7 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC2=CC=C(C=C2)F |
Product Overview
Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate (CAS 404894-53-7), with molecular formula C17H17FN2O2S and molecular weight 332.10 g/mol. IUPAC: ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate.
Chemical Property Profile of Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate
Property Insights of Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate
The XLogP value of 3.489 indicates that Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.36 Ų, Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate?
The CAS number of Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate is 404894-53-7.
What is the molecular formula of Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate?
The molecular formula of Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate is C17H17FN2O2S.
What is the molecular weight of Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate?
The molecular weight of Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate is 332.10 g/mol.
Where can I buy Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate?
You can request a quote for Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.