2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide

C7H5F3N2OS — CID 79876709

IUPAC2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C7H5F3N2OS/c8-7(9,10)4-2-1-3(5(11)14)6(13)12-4/h1-2H,(H2,11,14)(H,12,13)
InChIKeyBVZINTVFXAJEIH-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.03
Rot. Bonds1

About 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide

2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide (PubChem CID 79876709) has the molecular formula C7H5F3N2OS and a molecular weight of 222.19 g/mol. Its IUPAC name is 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide
PubChem CID79876709
Molecular FormulaC7H5F3N2OS
Molecular Weight222.19 g/mol
Exact Mass222.01
IUPAC Name2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C7H5F3N2OS/c8-7(9,10)4-2-1-3(5(11)14)6(13)12-4/h1-2H,(H2,11,14)(H,12,13)
InChIKeyBVZINTVFXAJEIH-UHFFFAOYSA-N
XLogP1.03
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.03
H-Bond Donors ≤ 52
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 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide?
The IUPAC name of 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide (CID 79876709) is 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide.
What is the SMILES notation for 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide?
The canonical SMILES for 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide?
The InChIKey is BVZINTVFXAJEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2OS/c8-7(9,10)4-2-1-3(5(11)14)6(13)12-4/h1-2H,(H2,11,14)(H,12,13).
What are the key properties of 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide?
2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide has a molecular weight of 222.19 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbothioamide is sourced from PubChem (CID 79876709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).