3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide

C9H9F3N2OS — CID 103368879

IUPAC3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide
SMILESNC(=S)C(Cn1ccccc1=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)6(8(13)16)5-14-4-2-1-3-7(14)15/h1-4,6H,5H2,(H2,13,16)
InChIKeyFUGKFKDZNRKSSH-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.31
Rot. Bonds3

About 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide

3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide (PubChem CID 103368879) has the molecular formula C9H9F3N2OS and a molecular weight of 250.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide
PubChem CID103368879
Molecular FormulaC9H9F3N2OS
Molecular Weight250.25 g/mol
Exact Mass250.04
IUPAC Name3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide
SMILESNC(=S)C(Cn1ccccc1=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)6(8(13)16)5-14-4-2-1-3-7(14)15/h1-4,6H,5H2,(H2,13,16)
InChIKeyFUGKFKDZNRKSSH-UHFFFAOYSA-N
XLogP1.31
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-Oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]propanethioamide
CID 2746181
1-(3-Aminopropyl)-3-(trifluoromethyl)pyridin-2-one
CID 59225309
3-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide
CID 87907963
2-sulfanylidene-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide
CID 18167685
4-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]butanethioamide
CID 55171097
3-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]propanethioamide
CID 63280125
2-Methyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanethioamide
CID 63280209
2-Methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide
CID 81319030
5-[2-Oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide
CID 81319031
3-[2-Oxo-6-(trifluoromethyl)-1-pyridinyl]propanethioamide
CID 81319165
4-[2-Oxo-6-(trifluoromethyl)-1-pyridinyl]butanethioamide
CID 81319278
3-(5-Fluoro-2-oxo-1-pyridinyl)propanethioamide
CID 82147258

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide (CID 103368879) is 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide is NC(=S)C(Cn1ccccc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide?
The InChIKey is FUGKFKDZNRKSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c10-9(11,12)6(8(13)16)5-14-4-2-1-3-7(14)15/h1-4,6H,5H2,(H2,13,16).
What are the key properties of 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide has a molecular weight of 250.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-oxo-1-pyridinyl)methyl]propanethioamide is sourced from PubChem (CID 103368879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).