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Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate
TL;DR: Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate (CAS 708248-45-7) is a chemical compound with molecular formula C14H18N2O2S and molecular weight 278.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate
Also Known As: ethyl 4-(pyrrolidine-1-carbothioamido)benzoate, ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate, ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate, ethyl 4-[(1-pyrrolidinylcarbonothioyl)amino]benzoate, ethyl 4-[(pyrrolidin-1-ylcarbonothioyl)amino]benzoate
| Molecular Formula | C14H18N2O2S |
|---|---|
| Molecular Weight | 278.11 g/mol |
| LogP | 2.6559 |
| Topological Polar Surface Area | 41.57 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 278.1089 |
| Heavy Atoms | 19 |
| Complexity | 453.0187 |
Chemical Identifiers
| CAS Number | 708248-45-7 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCCC2 |
Product Overview
Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate (CAS 708248-45-7), with molecular formula C14H18N2O2S and molecular weight 278.11 g/mol. IUPAC: ethyl 4-(pyrrolidine-1-carbothioylamino)benzoate.
Chemical Property Profile of Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate
Property Insights of Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate
The XLogP value of 2.6559 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate. With a topological polar surface area (TPSA) of 41.57 Ų, Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate has 1 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-[(pyrrolidinylthioxomethyl)amino]benzoate?
The CAS number of Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate is 708248-45-7.
What is the molecular formula of Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate?
The molecular formula of Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate is C14H18N2O2S.
What is the molecular weight of Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate?
The molecular weight of Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate is 278.11 g/mol.
Where can I buy Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate?
You can request a quote for Ethyl 4-[(pyrrolidinylthioxomethyl)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-[(pyrrolidinylthioxomethyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-[(pyrrolidinylthioxomethyl)amino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.