5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide

C11H13F3N2OS — CID 81319031

IUPAC5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide
SMILESNC(=S)CCCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C11H13F3N2OS/c12-11(13,14)8-4-3-6-10(17)16(8)7-2-1-5-9(15)18/h3-4,6H,1-2,5,7H2,(H2,15,18)
InChIKeyJXCVJLFYRZTGBW-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.32
Rot. Bonds5

About 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide

5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide (PubChem CID 81319031) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide.

Molecular Properties

Compound Name5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide
PubChem CID81319031
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide
SMILESNC(=S)CCCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C11H13F3N2OS/c12-11(13,14)8-4-3-6-10(17)16(8)7-2-1-5-9(15)18/h3-4,6H,1-2,5,7H2,(H2,15,18)
InChIKeyJXCVJLFYRZTGBW-UHFFFAOYSA-N
XLogP2.32
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide?
The IUPAC name of 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide (CID 81319031) is 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide.
What is the SMILES notation for 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide?
The canonical SMILES for 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide is NC(=S)CCCCn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide?
The InChIKey is JXCVJLFYRZTGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c12-11(13,14)8-4-3-6-10(17)16(8)7-2-1-5-9(15)18/h3-4,6H,1-2,5,7H2,(H2,15,18).
What are the key properties of 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide?
5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide has a molecular weight of 278.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanethioamide is sourced from PubChem (CID 81319031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).