1-hydroxy-3-nitropyridine-2-thione

C5H4N2O3S — CID 69496802

IUPAC1-hydroxy-3-nitropyridine-2-thione
SMILESO=[N+]([O-])c1cccn(O)c1=S
InChIInChI=1S/C5H4N2O3S/c8-6-3-1-2-4(5(6)11)7(9)10/h1-3,8H
InChIKeyLOTSYWPXAKHLKH-UHFFFAOYSA-N
MW172.17 g/mol
LogP1.36
Rot. Bonds1

About 1-hydroxy-3-nitropyridine-2-thione

1-hydroxy-3-nitropyridine-2-thione (PubChem CID 69496802) has the molecular formula C5H4N2O3S and a molecular weight of 172.17 g/mol. Its IUPAC name is 1-hydroxy-3-nitropyridine-2-thione.

Molecular Properties

Compound Name1-hydroxy-3-nitropyridine-2-thione
PubChem CID69496802
Molecular FormulaC5H4N2O3S
Molecular Weight172.17 g/mol
Exact Mass171.99
IUPAC Name1-hydroxy-3-nitropyridine-2-thione
SMILESO=[N+]([O-])c1cccn(O)c1=S
InChIInChI=1S/C5H4N2O3S/c8-6-3-1-2-4(5(6)11)7(9)10/h1-3,8H
InChIKeyLOTSYWPXAKHLKH-UHFFFAOYSA-N
XLogP1.36
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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CID 15565401
acetylene;2-nitroaniline
CID 142135116
tris(1-hydroxypyridine-2-thione);zinc
CID 173015656
ethane;3-nitro-1-propan-2-ylpyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-nitropyridine-2-thione?
The IUPAC name of 1-hydroxy-3-nitropyridine-2-thione (CID 69496802) is 1-hydroxy-3-nitropyridine-2-thione.
What is the SMILES notation for 1-hydroxy-3-nitropyridine-2-thione?
The canonical SMILES for 1-hydroxy-3-nitropyridine-2-thione is O=[N+]([O-])c1cccn(O)c1=S.
What is the InChIKey of 1-hydroxy-3-nitropyridine-2-thione?
The InChIKey is LOTSYWPXAKHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S/c8-6-3-1-2-4(5(6)11)7(9)10/h1-3,8H.
What are the key properties of 1-hydroxy-3-nitropyridine-2-thione?
1-hydroxy-3-nitropyridine-2-thione has a molecular weight of 172.17 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-nitropyridine-2-thione is sourced from PubChem (CID 69496802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).