Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
TL;DR: Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate (CAS 879596-28-8) is a chemical compound with molecular formula C16H22N4O3S and molecular weight 350.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
Also Known As: methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate, methyl 3-(3-acetylthioureido)-4-(4-methylpiperazin-1-yl)benzoate, Methyl 3-(acetylthiocarbamoylamino)-4-(4-methylpiperazin-1-yl)benzoate, methyl 3-[(acetylcarbamothioyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
| Molecular Formula | C16H22N4O3S |
|---|---|
| Molecular Weight | 350.14 g/mol |
| LogP | 1.0579 |
| Topological Polar Surface Area | 73.91 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 350.14127 |
| Heavy Atoms | 24 |
| Complexity | 642.2097 |
Chemical Identifiers
| CAS Number | 879596-28-8 |
|---|---|
| SMILES | CC(=O)NC(=S)NC1=C(C=CC(=C1)C(=O)OC)N2CCN(CC2)C |
Product Overview
Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate (CAS 879596-28-8), with molecular formula C16H22N4O3S and molecular weight 350.14 g/mol. IUPAC: methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate.
Chemical Property Profile of Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
Property Insights of Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
The XLogP value of 1.0579 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate. The TPSA of 73.91 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate. Following Lipinski's Rule of Five, Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate 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 Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The CAS number of Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate is 879596-28-8.
What is the molecular formula of Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The molecular formula of Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate is C16H22N4O3S.
What is the molecular weight of Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The molecular weight of Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate is 350.14 g/mol.
Where can I buy Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate?
You can request a quote for Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-(acetylcarbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.