6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione

C10H12F3NS — CID 106659523

IUPAC6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCCCCc1cc(C(F)(F)F)cc(=S)[nH]1
InChIInChI=1S/C10H12F3NS/c1-2-3-4-8-5-7(10(11,12)13)6-9(15)14-8/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeySGAXMCABIBTLJB-UHFFFAOYSA-N
MW235.27 g/mol
LogP4.11
Rot. Bonds3

About 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione

6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 106659523) has the molecular formula C10H12F3NS and a molecular weight of 235.27 g/mol. Its IUPAC name is 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID106659523
Molecular FormulaC10H12F3NS
Molecular Weight235.27 g/mol
Exact Mass235.06
IUPAC Name6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCCCCc1cc(C(F)(F)F)cc(=S)[nH]1
InChIInChI=1S/C10H12F3NS/c1-2-3-4-8-5-7(10(11,12)13)6-9(15)14-8/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeySGAXMCABIBTLJB-UHFFFAOYSA-N
XLogP4.11
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 106659523) is 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione is CCCCc1cc(C(F)(F)F)cc(=S)[nH]1.
What is the InChIKey of 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is SGAXMCABIBTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NS/c1-2-3-4-8-5-7(10(11,12)13)6-9(15)14-8/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione?
6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 235.27 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 106659523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).