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

C9H9F3N2OS — CID 107017754

IUPAC2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCC(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)3-5-14-4-1-2-6(7(13)16)8(14)15/h1-2,4H,3,5H2,(H2,13,16)
InChIKeyYZXPCBWMLOYASF-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.43
Rot. Bonds3

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

2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide (PubChem CID 107017754) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is 2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide
PubChem CID107017754
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCC(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)3-5-14-4-1-2-6(7(13)16)8(14)15/h1-2,4H,3,5H2,(H2,13,16)
InChIKeyYZXPCBWMLOYASF-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-Oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]propanethioamide
CID 2746181
N-propyl-2-sulfanyl-pyridine-3-carboxamide
CID 6096780
1-(3-Aminopropyl)-3-(trifluoromethyl)pyridin-2-one
CID 59225309
3-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide
CID 87907963
1-(3-Amino-propyl)-3-trifluoromethyl-1H-pyridin-2-one. Hydrochloride salt
CID 131739538
2-Oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 177250566
2-Oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
CID 177250571
2-sulfanylidene-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide
CID 18167685
(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 47140710
4-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]butanethioamide
CID 55171097
3-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]propanethioamide
CID 63280125
2-Methyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanethioamide
CID 63280209

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide?
The IUPAC name of 2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide (CID 107017754) is 2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide is NC(=S)c1cccn(CCC(F)(F)F)c1=O.
What is the InChIKey of 2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide?
The InChIKey is YZXPCBWMLOYASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c10-9(11,12)3-5-14-4-1-2-6(7(13)16)8(14)15/h1-2,4H,3,5H2,(H2,13,16).
What are the key properties of 2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide?
2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide has a molecular weight of 250.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide is sourced from PubChem (CID 107017754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).