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

C4H4N2O2S — CID 2723628

IUPAC2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NC(=S)N1
InChIInChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
InChIKeyRVBUGGBMJDPOST-UHFFFAOYSA-N
MW144.16 g/mol
LogP-1.09
Rot. Bonds

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

2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2723628) has the molecular formula C4H4N2O2S and a molecular weight of 144.16 g/mol. Its IUPAC name is 2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2723628
Molecular FormulaC4H4N2O2S
Molecular Weight144.16 g/mol
Exact Mass144.00
IUPAC Name2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NC(=S)N1
InChIInChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
InChIKeyRVBUGGBMJDPOST-UHFFFAOYSA-N
XLogP-1.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2723628) is 2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1CC(=O)NC(=S)N1.
What is the InChIKey of 2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RVBUGGBMJDPOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9).
What are the key properties of 2-sulfanylidene-1,3-diazinane-4,6-dione?
2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 144.16 g/mol, XLogP of -1.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2723628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).