![Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate structure](/static/products/3147/314749-97-8.webp)
Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate
TL;DR: Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate (CAS 314749-97-8) is a chemical compound with molecular formula C16H20Cl3N3O3S and molecular weight 439.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate
Also Known As: BIM-0046611.P001, butyl 4-[({[1-(acetylamino)-2,2,2-trichloroethyl]amino}carbonothioyl)amino]benzoate, butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate, 4-(3-(1-ACETYLAMINO-2,2,2-TRICHLORO-ETHYL)-THIOUREIDO)-BENZOIC ACID BUTYL ESTER
| Molecular Formula | C16H20Cl3N3O3S |
|---|---|
| Molecular Weight | 439.03 g/mol |
| LogP | 3.7623 |
| Topological Polar Surface Area | 79.46 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 439.02908 |
| Heavy Atoms | 26 |
| Complexity | 635.86743 |
Chemical Identifiers
| CAS Number | 314749-97-8 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C |
Product Overview
Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate (CAS 314749-97-8), with molecular formula C16H20Cl3N3O3S and molecular weight 439.03 g/mol. IUPAC: butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate.
Chemical Property Profile of Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate
Property Insights of Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate
The XLogP value of 3.7623 indicates that Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.46 Ų falls within the moderate polarity range, balancing permeability and solubility for Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate. Following Lipinski's Rule of Five, Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate has 3 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 Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate?
The CAS number of Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate is 314749-97-8.
What is the molecular formula of Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate?
The molecular formula of Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate is C16H20Cl3N3O3S.
What is the molecular weight of Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate?
The molecular weight of Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate is 439.03 g/mol.
Where can I buy Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate?
You can request a quote for Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for Butyl 4-[(1-acetamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.