2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide

C10H11F3N2OS — CID 107017756

IUPAC2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)4-2-6-15-5-1-3-7(8(14)17)9(15)16/h1,3,5H,2,4,6H2,(H2,14,17)
InChIKeyISGPPTPLOHBJOZ-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.83
Rot. Bonds4

About 2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide

2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide (PubChem CID 107017756) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide
PubChem CID107017756
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)4-2-6-15-5-1-3-7(8(14)17)9(15)16/h1,3,5H,2,4,6H2,(H2,14,17)
InChIKeyISGPPTPLOHBJOZ-UHFFFAOYSA-N
XLogP1.83
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.83
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-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide?
The IUPAC name of 2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide (CID 107017756) is 2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide is NC(=S)c1cccn(CCCC(F)(F)F)c1=O.
What is the InChIKey of 2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide?
The InChIKey is ISGPPTPLOHBJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c11-10(12,13)4-2-6-15-5-1-3-7(8(14)17)9(15)16/h1,3,5H,2,4,6H2,(H2,14,17).
What are the key properties of 2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide?
2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide has a molecular weight of 264.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide is sourced from PubChem (CID 107017756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).