![dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate structure](/static/products/831/831232-79-2.png)
dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate
TL;DR: dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate (CAS 831232-79-2) is a chemical compound with molecular formula C23H25N3O6S and molecular weight 471.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylate
Also Known As: dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate, dimethyl 2-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbothioamido)terephthalate, DIMETHYL 2-({[4-(1,3-BENZODIOXOL-5-YLMETHYL)PIPERAZINO]CARBOTHIOYL}AMINO)TEREPHTHALATE, dimethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylate, methyl 3-({[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)piperazinyl]thioxomethyl }amino)-4-(methoxycarbonyl)benzoate
| Molecular Formula | C23H25N3O6S |
|---|---|
| Molecular Weight | 471.15 g/mol |
| LogP | 2.5031 |
| Topological Polar Surface Area | 89.57 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 471.1464 |
| Heavy Atoms | 33 |
| Complexity | 1068.1575 |
Chemical Identifiers
| CAS Number | 831232-79-2 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4 |
Product Overview
dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate (CAS 831232-79-2), with molecular formula C23H25N3O6S and molecular weight 471.15 g/mol. IUPAC: dimethyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylate.
Chemical Property Profile of dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate
Property Insights of dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate
The XLogP value of 2.5031 suggests moderate lipophilicity, balancing water solubility and membrane permeability for dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate. The TPSA of 89.57 Ų falls within the moderate polarity range, balancing permeability and solubility for dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate. Following Lipinski's Rule of Five, dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate has 1 hydrogen bond donor(s) and 8 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 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate?
The CAS number of dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate is 831232-79-2.
What is the molecular formula of dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate?
The molecular formula of dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate is C23H25N3O6S.
What is the molecular weight of dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate?
The molecular weight of dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate is 471.15 g/mol.
Where can I buy dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate?
You can request a quote for dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for dimethyl 2-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.