2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione

C7H6F3NS — CID 135194138

IUPAC2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione
SMILESCc1[nH]ccc(=S)c1C(F)(F)F
InChIInChI=1S/C7H6F3NS/c1-4-6(7(8,9)10)5(12)2-3-11-4/h2-3H,1H3,(H,11,12)
InChIKeyNEWCGYVXEAPRHU-UHFFFAOYSA-N
MW193.19 g/mol
LogP3.07
Rot. Bonds

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

2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione (PubChem CID 135194138) has the molecular formula C7H6F3NS and a molecular weight of 193.19 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione
PubChem CID135194138
Molecular FormulaC7H6F3NS
Molecular Weight193.19 g/mol
Exact Mass193.02
IUPAC Name2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione
SMILESCc1[nH]ccc(=S)c1C(F)(F)F
InChIInChI=1S/C7H6F3NS/c1-4-6(7(8,9)10)5(12)2-3-11-4/h2-3H,1H3,(H,11,12)
InChIKeyNEWCGYVXEAPRHU-UHFFFAOYSA-N
XLogP3.07
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 53.07
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 2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione?
The IUPAC name of 2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione (CID 135194138) is 2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione.
What is the SMILES notation for 2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione?
The canonical SMILES for 2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione is Cc1[nH]ccc(=S)c1C(F)(F)F.
What is the InChIKey of 2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione?
The InChIKey is NEWCGYVXEAPRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NS/c1-4-6(7(8,9)10)5(12)2-3-11-4/h2-3H,1H3,(H,11,12).
What are the key properties of 2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione?
2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione has a molecular weight of 193.19 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione is sourced from PubChem (CID 135194138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).