3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide

C9H11N3O3S — CID 82147264

IUPAC3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
SMILESCc1cc(=O)n(CCC(N)=S)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O3S/c1-6-4-9(13)11(3-2-8(10)16)5-7(6)12(14)15/h4-5H,2-3H2,1H3,(H2,10,16)
InChIKeyOEZKMVFFYKBWOO-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.74
Rot. Bonds4

About 3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide

3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide (PubChem CID 82147264) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide.

Molecular Properties

Compound Name3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
PubChem CID82147264
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
SMILESCc1cc(=O)n(CCC(N)=S)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O3S/c1-6-4-9(13)11(3-2-8(10)16)5-7(6)12(14)15/h4-5H,2-3H2,1H3,(H2,10,16)
InChIKeyOEZKMVFFYKBWOO-UHFFFAOYSA-N
XLogP0.74
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
CID 79355843
1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265
4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one
CID 167981187
1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
CID 115475835
4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
CID 103072687
1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79355034
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 79351546
1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one
CID 82146806
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid
CID 79356052
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one
CID 79355533
1-[(2-hydrazinyl-4-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79355238

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide?
The IUPAC name of 3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide (CID 82147264) is 3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide.
What is the SMILES notation for 3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide?
The canonical SMILES for 3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide is Cc1cc(=O)n(CCC(N)=S)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide?
The InChIKey is OEZKMVFFYKBWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-6-4-9(13)11(3-2-8(10)16)5-7(6)12(14)15/h4-5H,2-3H2,1H3,(H2,10,16).
What are the key properties of 3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide?
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide has a molecular weight of 241.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide is sourced from PubChem (CID 82147264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).