ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate
TL;DR: ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate (CAS 86727-07-3) is a chemical compound with molecular formula C19H22N2O2S and molecular weight 342.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-[benzyl(phenylcarbamothioyl)amino]propanoate
Also Known As: ethyl 3-[benzyl(phenylcarbamothioyl)amino]propanoate, 1-benzyl-1-ethoxycarbonylethyl-3-phenylthiourea, ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate, ETHYL 3-(BENZYL-(PHENYLTHIOCARBAMOYL)AMINO)PROPANOATE
| Molecular Formula | C19H22N2O2S |
|---|---|
| Molecular Weight | 342.14 g/mol |
| LogP | 3.8388 |
| Topological Polar Surface Area | 41.57 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 342.1402 |
| Heavy Atoms | 24 |
| Complexity | 646.9311 |
Chemical Identifiers
| CAS Number | 86727-07-3 |
|---|---|
| SMILES | CCOC(=O)CCN(CC1=CC=CC=C1)C(=S)NC2=CC=CC=C2 |
Product Overview
ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate (CAS 86727-07-3), with molecular formula C19H22N2O2S and molecular weight 342.14 g/mol. IUPAC: ethyl 3-[benzyl(phenylcarbamothioyl)amino]propanoate.
Chemical Property Profile of ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate
Property Insights of ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate
The XLogP value of 3.8388 indicates that ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 41.57 Ų, ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate 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 N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate?
The CAS number of ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate is 86727-07-3.
What is the molecular formula of ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate?
The molecular formula of ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate is C19H22N2O2S.
What is the molecular weight of ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate?
The molecular weight of ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate is 342.14 g/mol.
Where can I buy ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate?
You can request a quote for ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate?
Yes, KEHONG BIO provides custom synthesis services for ethyl N-benzyl-N-(phenylcarbamothioyl)-beta-alaninate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.