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Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate
TL;DR: Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate (CAS 445420-55-3) is a chemical compound with molecular formula C25H22N2O5S and molecular weight 462.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]benzene-1,3-dicarboxylate
Also Known As: AN-465/41169372, dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate, dimethyl 5-(3-(2,2-diphenylacetyl)thioureido)isophthalate, dimethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]benzene-1,3-dicarboxylate
| Molecular Formula | C25H22N2O5S |
|---|---|
| Molecular Weight | 462.12 g/mol |
| LogP | 3.9049 |
| Topological Polar Surface Area | 93.73 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 462.12494 |
| Heavy Atoms | 33 |
| Complexity | 1092.1794 |
Chemical Identifiers
| CAS Number | 445420-55-3 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)NC(=S)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC |
Product Overview
Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate (CAS 445420-55-3), with molecular formula C25H22N2O5S and molecular weight 462.12 g/mol. IUPAC: dimethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]benzene-1,3-dicarboxylate.
Chemical Property Profile of Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate
Property Insights of Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate
The XLogP value of 3.9049 indicates that Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.73 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate. Following Lipinski's Rule of Five, Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate has 2 hydrogen bond donor(s) and 6 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 Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate?
The CAS number of Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate is 445420-55-3.
What is the molecular formula of Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate?
The molecular formula of Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate is C25H22N2O5S.
What is the molecular weight of Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate?
The molecular weight of Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate is 462.12 g/mol.
Where can I buy Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate?
You can request a quote for Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 5-({[(diphenylacetyl)amino]carbothioyl}amino)isophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.