3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide

C9H9F3N2OS — CID 2746181

IUPAC3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide
SMILESNC(=S)CCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)6-2-1-4-14(8(6)15)5-3-7(13)16/h1-2,4H,3,5H2,(H2,13,16)
InChIKeyHNSCPXKBKQVXMY-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.54
Rot. Bonds3

About 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide

3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide (PubChem CID 2746181) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide.

Molecular Properties

Compound Name3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide
PubChem CID2746181
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide
SMILESNC(=S)CCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)6-2-1-4-14(8(6)15)5-3-7(13)16/h1-2,4H,3,5H2,(H2,13,16)
InChIKeyHNSCPXKBKQVXMY-UHFFFAOYSA-N
XLogP1.54
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.54
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 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide?
The IUPAC name of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide (CID 2746181) is 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide.
What is the SMILES notation for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide?
The canonical SMILES for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide is NC(=S)CCn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide?
The InChIKey is HNSCPXKBKQVXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c10-9(11,12)6-2-1-4-14(8(6)15)5-3-7(13)16/h1-2,4H,3,5H2,(H2,13,16).
What are the key properties of 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide?
3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide has a molecular weight of 250.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanethioamide is sourced from PubChem (CID 2746181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).