1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide

C8H8F2N2OS — CID 107017662

IUPAC1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CC(F)F)c1=O
InChIInChI=1S/C8H8F2N2OS/c9-6(10)4-12-3-1-2-5(7(11)14)8(12)13/h1-3,6H,4H2,(H2,11,14)
InChIKeyKEGKIYBSWOFFMK-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.75
Rot. Bonds3

About 1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide

1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide (PubChem CID 107017662) has the molecular formula C8H8F2N2OS and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide
PubChem CID107017662
Molecular FormulaC8H8F2N2OS
Molecular Weight218.23 g/mol
Exact Mass218.03
IUPAC Name1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CC(F)F)c1=O
InChIInChI=1S/C8H8F2N2OS/c9-6(10)4-12-3-1-2-5(7(11)14)8(12)13/h1-3,6H,4H2,(H2,11,14)
InChIKeyKEGKIYBSWOFFMK-UHFFFAOYSA-N
XLogP0.75
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.75
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 1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide (CID 107017662) is 1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide is NC(=S)c1cccn(CC(F)F)c1=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide?
The InChIKey is KEGKIYBSWOFFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2OS/c9-6(10)4-12-3-1-2-5(7(11)14)8(12)13/h1-3,6H,4H2,(H2,11,14).
What are the key properties of 1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide?
1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide has a molecular weight of 218.23 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).