![Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate structure](/static/products/4284/428457-91-4.webp)
Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate
TL;DR: Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate (CAS 428457-91-4) is a chemical compound with molecular formula C16H13BrN2O3S and molecular weight 391.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(3-bromobenzoyl)carbamothioylamino]benzoate
Also Known As: methyl 2-(3-(3-bromobenzoyl)thioureido)benzoate, methyl 2-[(3-bromobenzoyl)carbamothioylamino]benzoate, AN-648/40682894, methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate, methyl 2-({[(3-bromobenzoyl)amino]carbothioyl}amino)benzoate
| Molecular Formula | C16H13BrN2O3S |
|---|---|
| Molecular Weight | 391.98 g/mol |
| LogP | 3.3625 |
| Topological Polar Surface Area | 67.43 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 391.98303 |
| Heavy Atoms | 23 |
| Complexity | 764.4955 |
Chemical Identifiers
| CAS Number | 428457-91-4 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=CC=C2)Br |
Product Overview
Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate (CAS 428457-91-4), with molecular formula C16H13BrN2O3S and molecular weight 391.98 g/mol. IUPAC: methyl 2-[(3-bromobenzoyl)carbamothioylamino]benzoate.
Chemical Property Profile of Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate
Property Insights of Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate
The XLogP value of 3.3625 indicates that Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.43 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate. Following Lipinski's Rule of Five, Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)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 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate?
The CAS number of Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate is 428457-91-4.
What is the molecular formula of Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate?
The molecular formula of Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate is C16H13BrN2O3S.
What is the molecular weight of Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate?
The molecular weight of Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate is 391.98 g/mol.
Where can I buy Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate?
You can request a quote for Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-({[(3-bromophenyl)carbonyl]carbamothioyl}amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.