![Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate structure](/static/products/5164/516458-45-0.webp)
Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate
TL;DR: Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate (CAS 516458-45-0) is a chemical compound with molecular formula C21H25N3O2S and molecular weight 383.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[4-[(4-benzylpiperazine-1-carbothioyl)amino]phenyl]acetate
Also Known As: AJ-292/42034566, VU0048573-1, methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate, methyl 2-(4-(4-benzylpiperazine-1-carbothioamido)phenyl)acetate, methyl 2-[4-[(4-benzylpiperazine-1-carbothioyl)amino]phenyl]acetate
| Molecular Formula | C21H25N3O2S |
|---|---|
| Molecular Weight | 383.17 g/mol |
| LogP | 2.9167 |
| Topological Polar Surface Area | 44.81 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 383.16675 |
| Heavy Atoms | 27 |
| Complexity | 756.756 |
Chemical Identifiers
| CAS Number | 516458-45-0 |
|---|---|
| SMILES | COC(=O)CC1=CC=C(C=C1)NC(=S)N2CCN(CC2)CC3=CC=CC=C3 |
Product Overview
Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate (CAS 516458-45-0), with molecular formula C21H25N3O2S and molecular weight 383.17 g/mol. IUPAC: methyl 2-[4-[(4-benzylpiperazine-1-carbothioyl)amino]phenyl]acetate.
Chemical Property Profile of Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate
Property Insights of Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate
The XLogP value of 2.9167 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate. With a topological polar surface area (TPSA) of 44.81 Ų, Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate has 1 hydrogen bond donor(s) and 4 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 Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate?
The CAS number of Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate is 516458-45-0.
What is the molecular formula of Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate?
The molecular formula of Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate is C21H25N3O2S.
What is the molecular weight of Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate?
The molecular weight of Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate is 383.17 g/mol.
Where can I buy Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate?
You can request a quote for Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl (4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.