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

C12H5F6NS — CID 106517660

IUPAC4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione
SMILESFc1ccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)c(F)c1F
InChIInChI=1S/C12H5F6NS/c13-7-2-1-6(10(14)11(7)15)8-3-5(12(16,17)18)4-9(20)19-8/h1-4H,(H,19,20)
InChIKeyMBYIVBPYDQULRP-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.85
Rot. Bonds1

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

4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione (PubChem CID 106517660) has the molecular formula C12H5F6NS and a molecular weight of 309.23 g/mol. Its IUPAC name is 4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione
PubChem CID106517660
Molecular FormulaC12H5F6NS
Molecular Weight309.23 g/mol
Exact Mass309.00
IUPAC Name4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione
SMILESFc1ccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)c(F)c1F
InChIInChI=1S/C12H5F6NS/c13-7-2-1-6(10(14)11(7)15)8-3-5(12(16,17)18)4-9(20)19-8/h1-4H,(H,19,20)
InChIKeyMBYIVBPYDQULRP-UHFFFAOYSA-N
XLogP4.85
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione?
The IUPAC name of 4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione (CID 106517660) is 4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione.
What is the SMILES notation for 4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione?
The canonical SMILES for 4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione is Fc1ccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)c(F)c1F.
What is the InChIKey of 4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione?
The InChIKey is MBYIVBPYDQULRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6NS/c13-7-2-1-6(10(14)11(7)15)8-3-5(12(16,17)18)4-9(20)19-8/h1-4H,(H,19,20).
What are the key properties of 4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione?
4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione has a molecular weight of 309.23 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione is sourced from PubChem (CID 106517660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).