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Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate
TL;DR: Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate (CAS 64821-63-2) is a chemical compound with molecular formula C16H13FN2O3S and molecular weight 332.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
Also Known As: methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate, methyl 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate, methyl 2-[(4-fluorobenzoyl)thiocarbamoylamino]benzoate, 3-Ethyl-2-hydroxy-4-oxo-4H-quinolizine-1-carbonitrile, methyl 2-{[(4-fluorobenzoyl)carbamothioyl]amino}benzoate
| Molecular Formula | C16H13FN2O3S |
|---|---|
| Molecular Weight | 332.06 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 99.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 332.06308 |
| Heavy Atoms | 23 |
| Complexity | 453.0 |
Chemical Identifiers
| CAS Number | 64821-63-2 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1NC(=S)NC(=O)C2=CC=C(C=C2)F |
| InChIKey | RNOGZXLIKIXCNY-UHFFFAOYSA-N |
Product Overview
Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate (CAS 64821-63-2), with molecular formula C16H13FN2O3S and molecular weight 332.06 g/mol. IUPAC: methyl 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate.
Chemical Property Profile of Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate
Property Insights of Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate
The XLogP value of 3.6 indicates that Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate. Following Lipinski's Rule of Five, Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate has 2 hydrogen bond donor(s) and 5 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 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate?
The CAS number of Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate is 64821-63-2.
What is the molecular formula of Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate?
The molecular formula of Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate is C16H13FN2O3S.
What is the molecular weight of Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate?
The molecular weight of Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate is 332.06 g/mol.
Where can I buy Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate?
You can request a quote for Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-({[(4-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.