5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione

C4H3N3O4S — CID 118989377

IUPAC5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1[N+](=O)[O-]
InChIInChI=1S/C4H3N3O4S/c8-2-1(7(10)11)3(9)6-4(12)5-2/h1H,(H2,5,6,8,9,12)
InChIKeyFWWOVGDTBAWQHM-UHFFFAOYSA-N
MW189.15 g/mol
LogP-1.84
Rot. Bonds1

About 5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione

5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 118989377) has the molecular formula C4H3N3O4S and a molecular weight of 189.15 g/mol. Its IUPAC name is 5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID118989377
Molecular FormulaC4H3N3O4S
Molecular Weight189.15 g/mol
Exact Mass188.98
IUPAC Name5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1[N+](=O)[O-]
InChIInChI=1S/C4H3N3O4S/c8-2-1(7(10)11)3(9)6-4(12)5-2/h1H,(H2,5,6,8,9,12)
InChIKeyFWWOVGDTBAWQHM-UHFFFAOYSA-N
XLogP-1.84
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.15
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 118989377) is 5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FWWOVGDTBAWQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O4S/c8-2-1(7(10)11)3(9)6-4(12)5-2/h1H,(H2,5,6,8,9,12).
What are the key properties of 5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 189.15 g/mol, XLogP of -1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 118989377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).