2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide

C10H11F3N2OS — CID 81319030

IUPAC2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide
SMILESCC(Cn1c(C(F)(F)F)cccc1=O)C(N)=S
InChIInChI=1S/C10H11F3N2OS/c1-6(9(14)17)5-15-7(10(11,12)13)3-2-4-8(15)16/h2-4,6H,5H2,1H3,(H2,14,17)
InChIKeyCSNUWPFUBLMMLN-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.79
Rot. Bonds3

About 2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide

2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide (PubChem CID 81319030) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide
PubChem CID81319030
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide
SMILESCC(Cn1c(C(F)(F)F)cccc1=O)C(N)=S
InChIInChI=1S/C10H11F3N2OS/c1-6(9(14)17)5-15-7(10(11,12)13)3-2-4-8(15)16/h2-4,6H,5H2,1H3,(H2,14,17)
InChIKeyCSNUWPFUBLMMLN-UHFFFAOYSA-N
XLogP1.79
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide?
The IUPAC name of 2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide (CID 81319030) is 2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide.
What is the SMILES notation for 2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide?
The canonical SMILES for 2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide is CC(Cn1c(C(F)(F)F)cccc1=O)C(N)=S.
What is the InChIKey of 2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide?
The InChIKey is CSNUWPFUBLMMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c1-6(9(14)17)5-15-7(10(11,12)13)3-2-4-8(15)16/h2-4,6H,5H2,1H3,(H2,14,17).
What are the key properties of 2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide?
2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide has a molecular weight of 264.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide is sourced from PubChem (CID 81319030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).