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Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate
TL;DR: Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate (CAS 479217-86-2) is a chemical compound with molecular formula C16H22N2O3S and molecular weight 322.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[(2,6-dimethylmorpholine-4-carbothioyl)amino]benzoate
Also Known As: ethyl 4-(2,6-dimethylmorpholine-4-carbothioamido)benzoate, ethyl 4-[(2,6-dimethylmorpholine-4-carbothioyl)amino]benzoate, ethyl 4-{[(2,6-dimethylmorpholin-4-yl)carbonothioyl]amino}benzoate, ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate
| Molecular Formula | C16H22N2O3S |
|---|---|
| Molecular Weight | 322.14 g/mol |
| LogP | 2.6693 |
| Topological Polar Surface Area | 50.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 322.1351 |
| Heavy Atoms | 22 |
| Complexity | 522.6974 |
Chemical Identifiers
| CAS Number | 479217-86-2 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC(OC(C2)C)C |
Product Overview
Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate (CAS 479217-86-2), with molecular formula C16H22N2O3S and molecular weight 322.14 g/mol. IUPAC: ethyl 4-[(2,6-dimethylmorpholine-4-carbothioyl)amino]benzoate.
Chemical Property Profile of Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate
Property Insights of Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate
The XLogP value of 2.6693 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate. With a topological polar surface area (TPSA) of 50.8 Ų, Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate has 1 hydrogen bond donor(s) and 4 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-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate?
The CAS number of Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate is 479217-86-2.
What is the molecular formula of Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate?
The molecular formula of Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate is C16H22N2O3S.
What is the molecular weight of Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate?
The molecular weight of Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate is 322.14 g/mol.
Where can I buy Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate?
You can request a quote for Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]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-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.