3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid
TL;DR: 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid (CAS 302820-25-3) is a chemical compound with molecular formula C15H18Cl3N3O3S and molecular weight 425.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoic acid
Also Known As: 3-(3-(2,2,2-trichloro-1-pivalamidoethyl)thioureido)benzoic acid, F0095-1000, 3-({[2,2,2-TRICHLORO-1-(2,2-DIMETHYLPROPANAMIDO)ETHYL]CARBAMOTHIOYL}AMINO)BENZOIC ACID, 3-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoic acid, 3-[({2,2,2-trichloro-1-[(2,2-dimethylpropanoyl)amino]ethyl}carbamothioyl)amino]benzoic acid
| Molecular Formula | C15H18Cl3N3O3S |
|---|---|
| Molecular Weight | 425.01 g/mol |
| LogP | 3.5298 |
| Topological Polar Surface Area | 90.46 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 425.01346 |
| Heavy Atoms | 25 |
| Complexity | 671.96594 |
Chemical Identifiers
| CAS Number | 302820-25-3 |
|---|---|
| SMILES | CC(C)(C)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC(=C1)C(=O)O |
Product Overview
3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid (CAS 302820-25-3), with molecular formula C15H18Cl3N3O3S and molecular weight 425.01 g/mol. IUPAC: 3-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoic acid.
Chemical Property Profile of 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid
Property Insights of 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid
The XLogP value of 3.5298 indicates that 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)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 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid. Following Lipinski's Rule of Five, 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)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 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid?
The CAS number of 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid is 302820-25-3.
What is the molecular formula of 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid?
The molecular formula of 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid is C15H18Cl3N3O3S.
What is the molecular weight of 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid?
The molecular weight of 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid is 425.01 g/mol.
Where can I buy 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid?
You can request a quote for 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)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 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-(2,2,2-Trichloro-1-pivalamidoethyl)thioureido)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.