4-nitro-3H-1,3-oxazole-2-thione

C3H2N2O3S — CID 19798290

IUPAC4-nitro-3H-1,3-oxazole-2-thione
SMILESO=[N+]([O-])c1coc(=S)[nH]1
InChIInChI=1S/C3H2N2O3S/c6-5(7)2-1-8-3(9)4-2/h1H,(H,4,9)
InChIKeyAZXDBFWQMGWFGG-UHFFFAOYSA-N
MW146.13 g/mol
LogP1.25
Rot. Bonds1

About 4-nitro-3H-1,3-oxazole-2-thione

4-nitro-3H-1,3-oxazole-2-thione (PubChem CID 19798290) has the molecular formula C3H2N2O3S and a molecular weight of 146.13 g/mol. Its IUPAC name is 4-nitro-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-nitro-3H-1,3-oxazole-2-thione
PubChem CID19798290
Molecular FormulaC3H2N2O3S
Molecular Weight146.13 g/mol
Exact Mass145.98
IUPAC Name4-nitro-3H-1,3-oxazole-2-thione
SMILESO=[N+]([O-])c1coc(=S)[nH]1
InChIInChI=1S/C3H2N2O3S/c6-5(7)2-1-8-3(9)4-2/h1H,(H,4,9)
InChIKeyAZXDBFWQMGWFGG-UHFFFAOYSA-N
XLogP1.25
TPSA72.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.13
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione
CID 106799039
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azane;2-nitro-1H-pyrrole
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5-[oxido(oxo)(15N)(15N)azaniumyl]-1H-imidazole
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2,5-dinitro-1H-imidazole;N-methylmethanamine
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5-nitro-1H-imidazole-2-carbaldehyde
CID 15261300
5-nitro-3H-1,3-oxazol-2-one
CID 139695934
5-nitro-1H-pyrrole-2-carbonyl isothiocyanate
CID 43514666
3-methoxy-6-nitro-1H-pyridin-2-one
CID 71303003
ethanol;2-methyl-5-nitro-1H-imidazole
CID 22023722
2,2,2-trichloro-1-(5-nitro-1H-pyrrol-2-yl)ethanone
CID 12066241

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-nitro-3H-1,3-oxazole-2-thione (CID 19798290) is 4-nitro-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-nitro-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-nitro-3H-1,3-oxazole-2-thione is O=[N+]([O-])c1coc(=S)[nH]1.
What is the InChIKey of 4-nitro-3H-1,3-oxazole-2-thione?
The InChIKey is AZXDBFWQMGWFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O3S/c6-5(7)2-1-8-3(9)4-2/h1H,(H,4,9).
What are the key properties of 4-nitro-3H-1,3-oxazole-2-thione?
4-nitro-3H-1,3-oxazole-2-thione has a molecular weight of 146.13 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 19798290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).