Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate
TL;DR: Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate (CAS 53545-12-3) is a chemical compound with molecular formula C11H10N2O2S and molecular weight 234.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-anilino-2-cyano-3-sulfanylidenepropanoate
Also Known As: methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate, Cyano-phenylthiocarbamoyl-acetic acid methyl ester, methyl 3-anilino-2-cyano-3-sulfanylidenepropanoate, METHYL 2-CYANO-2-(PHENYLCARBAMOTHIOYL)ACETATE
| Molecular Formula | C11H10N2O2S |
|---|---|
| Molecular Weight | 234.05 g/mol |
| LogP | 1.73868 |
| Topological Polar Surface Area | 62.12 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 234.0463 |
| Heavy Atoms | 16 |
| Complexity | 425.36075 |
Chemical Identifiers
| CAS Number | 53545-12-3 |
|---|---|
| SMILES | COC(=O)C(C#N)C(=S)NC1=CC=CC=C1 |
Product Overview
Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate (CAS 53545-12-3), with molecular formula C11H10N2O2S and molecular weight 234.05 g/mol. IUPAC: methyl 3-anilino-2-cyano-3-sulfanylidenepropanoate.
Chemical Property Profile of Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate
Property Insights of Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate
The XLogP value of 1.73868 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate. The TPSA of 62.12 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate. Following Lipinski's Rule of Five, Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate 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 Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate?
The CAS number of Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate is 53545-12-3.
What is the molecular formula of Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate?
The molecular formula of Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate is C11H10N2O2S.
What is the molecular weight of Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate?
The molecular weight of Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate is 234.05 g/mol.
Where can I buy Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate?
You can request a quote for Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-cyano-3-(phenylamino)-3-thioxopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.