4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid
TL;DR: 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid (CAS 294657-74-2) is a chemical compound with molecular formula C14H16Cl3N3O3S and molecular weight 411.00 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-methylpropanoylamino)ethyl]carbamothioylamino]benzoic acid
Also Known As: 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid, 4-({[2,2,2-TRICHLORO-1-(2-METHYLPROPANAMIDO)ETHYL]CARBAMOTHIOYL}AMINO)BENZOIC ACID, 4-[({2,2,2-trichloro-1-[(2-methylpropanoyl)amino]ethyl}carbamothioyl)amino]benzoic acid, 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoic acid, 4-[(thioxo{[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino}methyl)amino ]benzoic acid
| Molecular Formula | C14H16Cl3N3O3S |
|---|---|
| Molecular Weight | 411.00 g/mol |
| LogP | 3.1397 |
| Topological Polar Surface Area | 90.46 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 410.9978 |
| Heavy Atoms | 24 |
| Complexity | 617.93097 |
Chemical Identifiers
| CAS Number | 294657-74-2 |
|---|---|
| SMILES | CC(C)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)C(=O)O |
Product Overview
4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid (CAS 294657-74-2), with molecular formula C14H16Cl3N3O3S and molecular weight 411.00 g/mol. IUPAC: 4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoic acid.
Chemical Property Profile of 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid
Property Insights of 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid
The XLogP value of 3.1397 indicates that 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)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-isobutyramidoethyl)thioureido)benzoic acid. Following Lipinski's Rule of Five, 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)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-isobutyramidoethyl)thioureido)benzoic acid?
The CAS number of 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid is 294657-74-2.
What is the molecular formula of 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid?
The molecular formula of 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid is C14H16Cl3N3O3S.
What is the molecular weight of 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid?
The molecular weight of 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid is 411.00 g/mol.
Where can I buy 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid?
You can request a quote for 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)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-isobutyramidoethyl)thioureido)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(3-(2,2,2-trichloro-1-isobutyramidoethyl)thioureido)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.