1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
TL;DR: 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol (CAS 872319-67-0) is a chemical compound with molecular formula C12H13F3N2S and molecular weight 274.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-butyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
Also Known As: 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol, 1-butyl-5-(trifluoromethyl)-1H-benzimidazole-2-thiol, 3-butyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione, 1-butyl-5-(trifluoromethyl)-3H-1,3-benzodiazole-2-thione
| Molecular Formula | C12H13F3N2S |
|---|---|
| Molecular Weight | 274.08 g/mol |
| LogP | 4.51779 |
| Topological Polar Surface Area | 20.72 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 274.07516 |
| Heavy Atoms | 18 |
| Complexity | 609.7905 |
Chemical Identifiers
| CAS Number | 872319-67-0 |
|---|---|
| SMILES | CCCCN1C2=C(C=C(C=C2)C(F)(F)F)NC1=S |
Product Overview
1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol (CAS 872319-67-0), with molecular formula C12H13F3N2S and molecular weight 274.08 g/mol. IUPAC: 3-butyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
Chemical Property Profile of 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
Property Insights of 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol
The XLogP value of 4.51779 indicates that 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 20.72 Ų, 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol has 1 hydrogen bond donor(s) and 1 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 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol?
The CAS number of 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol is 872319-67-0.
What is the molecular formula of 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol?
The molecular formula of 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol is C12H13F3N2S.
What is the molecular weight of 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol?
The molecular weight of 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol is 274.08 g/mol.
Where can I buy 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol?
You can request a quote for 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol?
Yes, KEHONG BIO provides custom synthesis services for 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.