4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid
TL;DR: 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid (CAS 294657-92-4) is a chemical compound with molecular formula C18H16Cl3N3O3S and molecular weight 459.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
Also Known As: 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid, 4-{[(2,2,2-trichloro-1-{[(2-methylphenyl)carbonyl]amino}ethyl)carbamothioyl]amino}benzoic acid, 4-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoic acid, 4-{[({2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl}amino)carbonothioyl]amino}benzoic acid
| Molecular Formula | C18H16Cl3N3O3S |
|---|---|
| Molecular Weight | 459.00 g/mol |
| LogP | 4.10592 |
| Topological Polar Surface Area | 90.46 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 458.9978 |
| Heavy Atoms | 28 |
| Complexity | 885.6348 |
Chemical Identifiers
| CAS Number | 294657-92-4 |
|---|---|
| SMILES | CC1=CC=CC=C1C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)C(=O)O |
Product Overview
4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid (CAS 294657-92-4), with molecular formula C18H16Cl3N3O3S and molecular weight 459.00 g/mol. IUPAC: 4-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoic acid.
Chemical Property Profile of 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid
Property Insights of 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid
The XLogP value of 4.10592 indicates that 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.46 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid. Following Lipinski's Rule of Five, 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid has 4 hydrogen bond donor(s) and 3 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 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid?
The CAS number of 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid is 294657-92-4.
What is the molecular formula of 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid?
The molecular formula of 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid is C18H16Cl3N3O3S.
What is the molecular weight of 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid?
The molecular weight of 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid is 459.00 g/mol.
Where can I buy 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid?
You can request a quote for 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(3-(2,2,2-trichloro-1-(2-methylbenzamido)ethyl)thioureido)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.