6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione

C15H14F3NOS — CID 106683067

IUPAC6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCOc1cc(C)cc(C)c1-c1cc(C(F)(F)F)cc(=S)[nH]1
InChIInChI=1S/C15H14F3NOS/c1-8-4-9(2)14(12(5-8)20-3)11-6-10(15(16,17)18)7-13(21)19-11/h4-7H,1-3H3,(H,19,21)
InChIKeyKSMYIXSKZJYDKD-UHFFFAOYSA-N
MW313.34 g/mol
LogP5.06
Rot. Bonds2

About 6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione

6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 106683067) has the molecular formula C15H14F3NOS and a molecular weight of 313.34 g/mol. Its IUPAC name is 6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID106683067
Molecular FormulaC15H14F3NOS
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCOc1cc(C)cc(C)c1-c1cc(C(F)(F)F)cc(=S)[nH]1
InChIInChI=1S/C15H14F3NOS/c1-8-4-9(2)14(12(5-8)20-3)11-6-10(15(16,17)18)7-13(21)19-11/h4-7H,1-3H3,(H,19,21)
InChIKeyKSMYIXSKZJYDKD-UHFFFAOYSA-N
XLogP5.06
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.34
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2-methoxy-4,6-dimethylphenyl)-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-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 106683067) is 6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is COc1cc(C)cc(C)c1-c1cc(C(F)(F)F)cc(=S)[nH]1.
What is the InChIKey of 6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is KSMYIXSKZJYDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS/c1-8-4-9(2)14(12(5-8)20-3)11-6-10(15(16,17)18)7-13(21)19-11/h4-7H,1-3H3,(H,19,21).
What are the key properties of 6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 313.34 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-4,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 106683067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).