![4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid structure](/static/products/4453/445385-59-1.webp)
4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid
TL;DR: 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid (CAS 445385-59-1) is a chemical compound with molecular formula C17H12F3N3O2S and molecular weight 379.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid
Also Known As: AM-807/14960777, 4-[({(cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid, 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid, 4-(((N'-cyano-N-(3-(trifluoromethyl)phenyl)carbamimidoyl)thio)methyl)benzoic acid, (Z)-4-(((N'-cyano-N-(3-(trifluoromethyl)phenyl)carbamimidoyl)thio)methyl)benzoic acid
| Molecular Formula | C17H12F3N3O2S |
|---|---|
| Molecular Weight | 379.06 g/mol |
| LogP | 4.39518 |
| Topological Polar Surface Area | 85.48 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 379.06024 |
| Heavy Atoms | 26 |
| Complexity | 858.7922 |
Chemical Identifiers
| CAS Number | 445385-59-1 |
|---|---|
| SMILES | C1=CC(=CC(=C1)N=C(NC#N)SCC2=CC=C(C=C2)C(=O)O)C(F)(F)F |
Product Overview
4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid (CAS 445385-59-1), with molecular formula C17H12F3N3O2S and molecular weight 379.06 g/mol. IUPAC: 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid.
Chemical Property Profile of 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid
Property Insights of 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid
The XLogP value of 4.39518 indicates that 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.48 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid. Following Lipinski's Rule of Five, 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid has 2 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 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid?
The CAS number of 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid is 445385-59-1.
What is the molecular formula of 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid?
The molecular formula of 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid is C17H12F3N3O2S.
What is the molecular weight of 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid?
The molecular weight of 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid is 379.06 g/mol.
Where can I buy 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid?
You can request a quote for 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]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-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.