3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid
TL;DR: 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid (CAS 294646-78-9) is a chemical compound with molecular formula C17H14Cl3N3O3S and molecular weight 444.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(1-benzamido-2,2,2-trichloroethyl)carbamothioylamino]benzoic acid
Also Known As: 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid, 3-[({2,2,2-trichloro-1-[(phenylcarbonyl)amino]ethyl}carbamothioyl)amino]benzoic acid, 3-[(1-benzamido-2,2,2-trichloroethyl)carbamothioylamino]benzoic acid, 3-({[2,2,2-TRICHLORO-1-(PHENYLFORMAMIDO)ETHYL]CARBAMOTHIOYL}AMINO)BENZOIC ACID, 3-[({[1-(benzoylamino)-2,2,2-trichloroethyl]amino}carbonothioyl)amino]benzoic acid
| Molecular Formula | C17H14Cl3N3O3S |
|---|---|
| Molecular Weight | 444.98 g/mol |
| LogP | 3.7975 |
| Topological Polar Surface Area | 90.46 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 444.98215 |
| Heavy Atoms | 27 |
| Complexity | 844.06244 |
Chemical Identifiers
| CAS Number | 294646-78-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC(=C2)C(=O)O |
Product Overview
3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid (CAS 294646-78-9), with molecular formula C17H14Cl3N3O3S and molecular weight 444.98 g/mol. IUPAC: 3-[(1-benzamido-2,2,2-trichloroethyl)carbamothioylamino]benzoic acid.
Chemical Property Profile of 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid
Property Insights of 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid
The XLogP value of 3.7975 indicates that 3-(3-(1-benzamido-2,2,2-trichloroethyl)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-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid. Following Lipinski's Rule of Five, 3-(3-(1-benzamido-2,2,2-trichloroethyl)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-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid?
The CAS number of 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid is 294646-78-9.
What is the molecular formula of 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid?
The molecular formula of 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid is C17H14Cl3N3O3S.
What is the molecular weight of 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid?
The molecular weight of 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid is 444.98 g/mol.
Where can I buy 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid?
You can request a quote for 3-(3-(1-benzamido-2,2,2-trichloroethyl)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-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-(1-benzamido-2,2,2-trichloroethyl)thioureido)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.