Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate
TL;DR: Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate (CAS 791794-27-9) is a chemical compound with molecular formula C13H16N2O3S and molecular weight 280.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate
Also Known As: methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate, methyl 4-{[(isobutyrylamino)carbothioyl]amino}benzoate, AN-329/42613592, methyl 4-{[(isobutyrylamino)carbonothioyl]amino}benzoate, methyl 4-{[(2-methylpropanoyl)carbamothioyl]amino}benzoate
| Molecular Formula | C13H16N2O3S |
|---|---|
| Molecular Weight | 280.09 g/mol |
| LogP | 1.9422 |
| Topological Polar Surface Area | 67.43 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 280.08817 |
| Heavy Atoms | 19 |
| Complexity | 483.16663 |
Chemical Identifiers
| CAS Number | 791794-27-9 |
|---|---|
| SMILES | CC(C)C(=O)NC(=S)NC1=CC=C(C=C1)C(=O)OC |
Product Overview
Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate (CAS 791794-27-9), with molecular formula C13H16N2O3S and molecular weight 280.09 g/mol. IUPAC: methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate.
Chemical Property Profile of Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate
Property Insights of Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate
The XLogP value of 1.9422 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate. The TPSA of 67.43 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate. Following Lipinski's Rule of Five, Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate has 2 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-(2-methylpropanoylcarbamothioylamino)benzoate?
The CAS number of Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate is 791794-27-9.
What is the molecular formula of Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate?
The molecular formula of Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate is C13H16N2O3S.
What is the molecular weight of Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate?
The molecular weight of Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate is 280.09 g/mol.
Where can I buy Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate?
You can request a quote for Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(2-methylpropanoylcarbamothioylamino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.