sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione

C13H9N4NaO4S2 — CID 170844736

IUPACsodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CC=CC=CC1C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C13H10N4O4S2.Na/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,(H4,14,15,16,17,18,19,20,21,22,23);/q;+1/p-1
InChIKeyHIKPFJFSCWQWAA-UHFFFAOYSA-M
MW372.36 g/mol
LogP-3.51
Rot. Bonds3

About sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione

sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione (PubChem CID 170844736) has the molecular formula C13H9N4NaO4S2 and a molecular weight of 372.36 g/mol. Its IUPAC name is sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione.

Molecular Properties

Compound Namesodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione
PubChem CID170844736
Molecular FormulaC13H9N4NaO4S2
Molecular Weight372.36 g/mol
Exact Mass372.00
IUPAC Namesodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CC=CC=CC1C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C13H10N4O4S2.Na/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,(H4,14,15,16,17,18,19,20,21,22,23);/q;+1/p-1
InChIKeyHIKPFJFSCWQWAA-UHFFFAOYSA-M
XLogP-3.51
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 5-3.51
H-Bond Donors ≤ 53
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 sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The IUPAC name of sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione (CID 170844736) is sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione.
What is the SMILES notation for sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The canonical SMILES for sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione is O=C1NC(=S)NC(=O)C1=CC=CC=CC1C(=O)[N-]C(=S)NC1=O.[Na+].
What is the InChIKey of sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The InChIKey is HIKPFJFSCWQWAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N4O4S2.Na/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,(H4,14,15,16,17,18,19,20,21,22,23);/q;+1/p-1.
What are the key properties of sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione has a molecular weight of 372.36 g/mol, XLogP of -3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)penta-1,3-dienyl]-2-sulfanylidenepyrimidin-3-ide-4,6-dione is sourced from PubChem (CID 170844736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).