![dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate structure](/static/products/7089/708992-58-9.webp)
dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate
TL;DR: dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate (CAS 708992-58-9) is a chemical compound with molecular formula C19H18N2O6S and molecular weight 402.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)benzene-1,3-dicarboxylate
Also Known As: dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate, DIMETHYL 5-({[(1,3-BENZODIOXOL-5-YLMETHYL)AMINO]CARBOTHIOYL}AMINO)ISOPHTHALATE, dimethyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)benzene-1,3-dicarboxylate, dimethyl 5-{[(1,3-benzodioxol-5-ylmethyl)carbamothioyl]amino}benzene-1,3-dicarboxylate, methyl 5-({[(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)amino]thioxomethyl}amino)- 3-(methoxycarbonyl)benzoate
| Molecular Formula | C19H18N2O6S |
|---|---|
| Molecular Weight | 402.09 g/mol |
| LogP | 2.4751 |
| Topological Polar Surface Area | 95.12 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 402.08856 |
| Heavy Atoms | 28 |
| Complexity | 896.385 |
Chemical Identifiers
| CAS Number | 708992-58-9 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)NC(=S)NCC2=CC3=C(C=C2)OCO3)C(=O)OC |
Product Overview
dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate (CAS 708992-58-9), with molecular formula C19H18N2O6S and molecular weight 402.09 g/mol. IUPAC: dimethyl 5-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)benzene-1,3-dicarboxylate.
Chemical Property Profile of dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate
Property Insights of dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate
The XLogP value of 2.4751 suggests moderate lipophilicity, balancing water solubility and membrane permeability for dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate. The TPSA of 95.12 Ų falls within the moderate polarity range, balancing permeability and solubility for dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate. Following Lipinski's Rule of Five, dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate has 2 hydrogen bond donor(s) and 7 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-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate?
The CAS number of dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate is 708992-58-9.
What is the molecular formula of dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate?
The molecular formula of dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate is C19H18N2O6S.
What is the molecular weight of dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate?
The molecular weight of dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate is 402.09 g/mol.
Where can I buy dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate?
You can request a quote for dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)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-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate?
Yes, KEHONG BIO provides custom synthesis services for dimethyl 5-(3-(benzo[d][1,3]dioxol-5-ylmethyl)thioureido)isophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.