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

C13H10F3NS — CID 102974770

IUPAC6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCc1cccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)c1
InChIInChI=1S/C13H10F3NS/c1-8-3-2-4-9(5-8)11-6-10(13(14,15)16)7-12(18)17-11/h2-7H,1H3,(H,17,18)
InChIKeyQLQILADIXVPARG-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.74
Rot. Bonds1

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

6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 102974770) has the molecular formula C13H10F3NS and a molecular weight of 269.29 g/mol. Its IUPAC name is 6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID102974770
Molecular FormulaC13H10F3NS
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCc1cccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)c1
InChIInChI=1S/C13H10F3NS/c1-8-3-2-4-9(5-8)11-6-10(13(14,15)16)7-12(18)17-11/h2-7H,1H3,(H,17,18)
InChIKeyQLQILADIXVPARG-UHFFFAOYSA-N
XLogP4.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 102974770) is 6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is Cc1cccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)c1.
What is the InChIKey of 6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is QLQILADIXVPARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NS/c1-8-3-2-4-9(5-8)11-6-10(13(14,15)16)7-12(18)17-11/h2-7H,1H3,(H,17,18).
What are the key properties of 6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 269.29 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 102974770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).