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Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate
TL;DR: Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate (CAS 516457-13-9) 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.
methyl 2-[4-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]acetate
Also Known As: methyl 2-(4-(3-(4-fluorobenzyl)thioureido)phenyl)acetate, methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate, methyl [4-({[(4-fluorobenzyl)amino]carbonothioyl}amino)phenyl]acetate, methyl 2-[4-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]acetate
| Molecular Formula | C17H17FN2O2S |
|---|---|
| Molecular Weight | 332.10 g/mol |
| LogP | 3.0278 |
| 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 | 516457-13-9 |
|---|---|
| SMILES | COC(=O)CC1=CC=C(C=C1)NC(=S)NCC2=CC=C(C=C2)F |
Product Overview
Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate (CAS 516457-13-9), with molecular formula C17H17FN2O2S and molecular weight 332.10 g/mol. IUPAC: methyl 2-[4-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]acetate.
Chemical Property Profile of Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate
Property Insights of Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate
The XLogP value of 3.0278 indicates that Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.36 Ų, Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate 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 Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate?
The CAS number of Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate is 516457-13-9.
What is the molecular formula of Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate?
The molecular formula of Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate is C17H17FN2O2S.
What is the molecular weight of Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate?
The molecular weight of Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate is 332.10 g/mol.
Where can I buy Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate?
You can request a quote for Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.