6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione

C15H14F3NOS — CID 106523158

IUPAC6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCOc1c(-c2cc(C(F)(F)F)cc(=S)[nH]2)ccc(C)c1C
InChIInChI=1S/C15H14F3NOS/c1-8-4-5-11(14(20-3)9(8)2)12-6-10(15(16,17)18)7-13(21)19-12/h4-7H,1-3H3,(H,19,21)
InChIKeyGZISZLKVVZNGIE-UHFFFAOYSA-N
MW313.34 g/mol
LogP5.06
Rot. Bonds2

About 6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione

6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 106523158) has the molecular formula C15H14F3NOS and a molecular weight of 313.34 g/mol. Its IUPAC name is 6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID106523158
Molecular FormulaC15H14F3NOS
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCOc1c(-c2cc(C(F)(F)F)cc(=S)[nH]2)ccc(C)c1C
InChIInChI=1S/C15H14F3NOS/c1-8-4-5-11(14(20-3)9(8)2)12-6-10(15(16,17)18)7-13(21)19-12/h4-7H,1-3H3,(H,19,21)
InChIKeyGZISZLKVVZNGIE-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 106523158) is 6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is COc1c(-c2cc(C(F)(F)F)cc(=S)[nH]2)ccc(C)c1C.
What is the InChIKey of 6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is GZISZLKVVZNGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS/c1-8-4-5-11(14(20-3)9(8)2)12-6-10(15(16,17)18)7-13(21)19-12/h4-7H,1-3H3,(H,19,21).
What are the key properties of 6-(2-methoxy-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
6-(2-methoxy-3,4-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-3,4-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 106523158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).