2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide

C8H7F3N2OS — CID 107017769

IUPAC2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CC(F)(F)F)c1=O
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)4-13-3-1-2-5(6(12)15)7(13)14/h1-3H,4H2,(H2,12,15)
InChIKeyQULZAQFZFSFDDW-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.04
Rot. Bonds2

About 2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide

2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide (PubChem CID 107017769) has the molecular formula C8H7F3N2OS and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide
PubChem CID107017769
Molecular FormulaC8H7F3N2OS
Molecular Weight236.22 g/mol
Exact Mass236.02
IUPAC Name2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CC(F)(F)F)c1=O
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)4-13-3-1-2-5(6(12)15)7(13)14/h1-3H,4H2,(H2,12,15)
InChIKeyQULZAQFZFSFDDW-UHFFFAOYSA-N
XLogP1.04
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.04
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-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide (CID 107017769) is 2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide is NC(=S)c1cccn(CC(F)(F)F)c1=O.
What is the InChIKey of 2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide?
The InChIKey is QULZAQFZFSFDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2OS/c9-8(10,11)4-13-3-1-2-5(6(12)15)7(13)14/h1-3H,4H2,(H2,12,15).
What are the key properties of 2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide?
2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide has a molecular weight of 236.22 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 107017769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).