2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde

C7H4F3NOS — CID 11171779

IUPAC2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde
SMILESO=c1[nH]ccc(C(F)(F)F)c1C=S
InChIInChI=1S/C7H4F3NOS/c8-7(9,10)5-1-2-11-6(12)4(5)3-13/h1-3H,(H,11,12)
InChIKeyGYTZKJMPMFHEJK-UHFFFAOYSA-N
MW207.18 g/mol
LogP1.74
Rot. Bonds1

About 2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde

2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde (PubChem CID 11171779) has the molecular formula C7H4F3NOS and a molecular weight of 207.18 g/mol. Its IUPAC name is 2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde.

Molecular Properties

Compound Name2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde
PubChem CID11171779
Molecular FormulaC7H4F3NOS
Molecular Weight207.18 g/mol
Exact Mass207.00
IUPAC Name2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde
SMILESO=c1[nH]ccc(C(F)(F)F)c1C=S
InChIInChI=1S/C7H4F3NOS/c8-7(9,10)5-1-2-11-6(12)4(5)3-13/h1-3H,(H,11,12)
InChIKeyGYTZKJMPMFHEJK-UHFFFAOYSA-N
XLogP1.74
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde?
The IUPAC name of 2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde (CID 11171779) is 2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde.
What is the SMILES notation for 2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde?
The canonical SMILES for 2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde is O=c1[nH]ccc(C(F)(F)F)c1C=S.
What is the InChIKey of 2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde?
The InChIKey is GYTZKJMPMFHEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NOS/c8-7(9,10)5-1-2-11-6(12)4(5)3-13/h1-3H,(H,11,12).
What are the key properties of 2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde?
2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde has a molecular weight of 207.18 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbothialdehyde is sourced from PubChem (CID 11171779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).