5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H10N4O4S2 — CID 6441920

IUPAC5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C/C=C/C=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H10N4O4S2/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23)/b3-1+,4-2+
InChIKeyLFYHUCUXVULCOB-ZPUQHVIOSA-N
MW350.38 g/mol
LogP-1.30
Rot. Bonds3

About 5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6441920) has the molecular formula C13H10N4O4S2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6441920
Molecular FormulaC13H10N4O4S2
Molecular Weight350.38 g/mol
Exact Mass350.01
IUPAC Name5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C/C=C/C=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H10N4O4S2/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23)/b3-1+,4-2+
InChIKeyLFYHUCUXVULCOB-ZPUQHVIOSA-N
XLogP-1.30
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6441920) is 5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=C/C=C/C=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LFYHUCUXVULCOB-ZPUQHVIOSA-N. The full InChI is InChI=1S/C13H10N4O4S2/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23)/b3-1+,4-2+.
What are the key properties of 5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 350.38 g/mol, XLogP of -1.30, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6441920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).