1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide

C9H11FN2OS — CID 107017739

IUPAC1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCCF)c1=O
InChIInChI=1S/C9H11FN2OS/c10-4-2-6-12-5-1-3-7(8(11)14)9(12)13/h1,3,5H,2,4,6H2,(H2,11,14)
InChIKeyNTWGQUSFPKOEMO-UHFFFAOYSA-N
MW214.27 g/mol
LogP0.84
Rot. Bonds4

About 1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide

1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide (PubChem CID 107017739) has the molecular formula C9H11FN2OS and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide
PubChem CID107017739
Molecular FormulaC9H11FN2OS
Molecular Weight214.27 g/mol
Exact Mass214.06
IUPAC Name1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide
SMILESNC(=S)c1cccn(CCCF)c1=O
InChIInChI=1S/C9H11FN2OS/c10-4-2-6-12-5-1-3-7(8(11)14)9(12)13/h1,3,5H,2,4,6H2,(H2,11,14)
InChIKeyNTWGQUSFPKOEMO-UHFFFAOYSA-N
XLogP0.84
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.84
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

2-Hydroxypyridine-3-carbothioamide
CID 43165067
3-[2-Oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]propanethioamide
CID 2746181
N-butyl-2-sulfanyl-pyridine-3-carboxamide
CID 4117619
N-propyl-2-sulfanyl-pyridine-3-carboxamide
CID 6096780
3-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]-3-sulfanylpropanamide
CID 87907963
2-Oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
CID 177250571
1-Propan-2-yl-2-sulfanylidenepyridine-3-carboxamide
CID 21789696
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
3-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]propanethioamide
CID 63280125
3-(5-Fluoro-2-oxo-1-pyridinyl)propanethioamide
CID 82147258
3-(5-Fluoro-2-oxo-1-pyridinyl)-2-methylpropanethioamide
CID 82147588

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide (CID 107017739) is 1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide is NC(=S)c1cccn(CCCF)c1=O.
What is the InChIKey of 1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide?
The InChIKey is NTWGQUSFPKOEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2OS/c10-4-2-6-12-5-1-3-7(8(11)14)9(12)13/h1,3,5H,2,4,6H2,(H2,11,14).
What are the key properties of 1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide?
1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide has a molecular weight of 214.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).