dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate
TL;DR: dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate (CAS 708250-07-1) is a chemical compound with molecular formula C22H25N3O4S and molecular weight 427.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-[(4-benzylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate
Also Known As: dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate, Dimethyl 5-[(4-benzylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate, DIMETHYL 5-{[(4-BENZYLPIPERAZINO)CARBOTHIOYL]AMINO}ISOPHTHALATE, dimethyl 5-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}benzene-1,3-dicarboxylate, methyl 3-(methoxycarbonyl)-5-({[4-benzylpiperazinyl]thioxomethyl}amino)benzoat e
| Molecular Formula | C22H25N3O4S |
|---|---|
| Molecular Weight | 427.16 g/mol |
| LogP | 2.7744 |
| Topological Polar Surface Area | 71.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 427.1566 |
| Heavy Atoms | 30 |
| Complexity | 877.6036 |
Chemical Identifiers
| CAS Number | 708250-07-1 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)NC(=S)N2CCN(CC2)CC3=CC=CC=C3)C(=O)OC |
Product Overview
dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate (CAS 708250-07-1), with molecular formula C22H25N3O4S and molecular weight 427.16 g/mol. IUPAC: dimethyl 5-[(4-benzylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate.
Chemical Property Profile of dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate
Property Insights of dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate
The XLogP value of 2.7744 suggests moderate lipophilicity, balancing water solubility and membrane permeability for dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate. The TPSA of 71.11 Ų falls within the moderate polarity range, balancing permeability and solubility for dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate. Following Lipinski's Rule of Five, dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate has 1 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-(4-benzylpiperazine-1-carbothioamido)isophthalate?
The CAS number of dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate is 708250-07-1.
What is the molecular formula of dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate?
The molecular formula of dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate is C22H25N3O4S.
What is the molecular weight of dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate?
The molecular weight of dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate is 427.16 g/mol.
Where can I buy dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate?
You can request a quote for dimethyl 5-(4-benzylpiperazine-1-carbothioamido)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-(4-benzylpiperazine-1-carbothioamido)isophthalate?
Yes, KEHONG BIO provides custom synthesis services for dimethyl 5-(4-benzylpiperazine-1-carbothioamido)isophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.