Diethyl 2-(benzothioylamino)malonate
TL;DR: Diethyl 2-(benzothioylamino)malonate (CAS 409111-23-5) is a chemical compound with molecular formula C14H17NO4S and molecular weight 295.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-(benzenecarbonothioylamino)propanedioate
Also Known As: diethyl 2-(benzothioylamino)malonate, diethyl 2-(benzenecarbonothioylamino)propanedioate, AB-131/25126028
| Molecular Formula | C14H17NO4S |
|---|---|
| Molecular Weight | 295.09 g/mol |
| LogP | 1.4465 |
| Topological Polar Surface Area | 64.63 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 295.08783 |
| Heavy Atoms | 20 |
| Complexity | 457.32205 |
Chemical Identifiers
| CAS Number | 409111-23-5 |
|---|---|
| SMILES | CCOC(=O)C(C(=O)OCC)NC(=S)C1=CC=CC=C1 |
Product Overview
Diethyl 2-(benzothioylamino)malonate (CAS 409111-23-5), with molecular formula C14H17NO4S and molecular weight 295.09 g/mol. IUPAC: diethyl 2-(benzenecarbonothioylamino)propanedioate.
Chemical Property Profile of Diethyl 2-(benzothioylamino)malonate
Property Insights of Diethyl 2-(benzothioylamino)malonate
The XLogP value of 1.4465 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 2-(benzothioylamino)malonate. The TPSA of 64.63 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 2-(benzothioylamino)malonate. Following Lipinski's Rule of Five, Diethyl 2-(benzothioylamino)malonate has 1 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 Diethyl 2-(benzothioylamino)malonate?
The CAS number of Diethyl 2-(benzothioylamino)malonate is 409111-23-5.
What is the molecular formula of Diethyl 2-(benzothioylamino)malonate?
The molecular formula of Diethyl 2-(benzothioylamino)malonate is C14H17NO4S.
What is the molecular weight of Diethyl 2-(benzothioylamino)malonate?
The molecular weight of Diethyl 2-(benzothioylamino)malonate is 295.09 g/mol.
Where can I buy Diethyl 2-(benzothioylamino)malonate?
You can request a quote for Diethyl 2-(benzothioylamino)malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 2-(benzothioylamino)malonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 2-(benzothioylamino)malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.