5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C9H6N4O4S2 — CID 2729843

IUPAC5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H6N4O4S2/c14-4-2(5(15)11-8(18)10-4)1-3-6(16)12-9(19)13-7(3)17/h1H,(H2,10,11,14,15,18)(H3,12,13,16,17,19)
InChIKeySOQLMJSKXNRTOX-UHFFFAOYSA-N
MW298.31 g/mol
LogP-0.95
Rot. Bonds1

About 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2729843) has the molecular formula C9H6N4O4S2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2729843
Molecular FormulaC9H6N4O4S2
Molecular Weight298.31 g/mol
Exact Mass297.98
IUPAC Name5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H6N4O4S2/c14-4-2(5(15)11-8(18)10-4)1-3-6(16)12-9(19)13-7(3)17/h1H,(H2,10,11,14,15,18)(H3,12,13,16,17,19)
InChIKeySOQLMJSKXNRTOX-UHFFFAOYSA-N
XLogP-0.95
TPSA127.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2729843) is 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SOQLMJSKXNRTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4S2/c14-4-2(5(15)11-8(18)10-4)1-3-6(16)12-9(19)13-7(3)17/h1H,(H2,10,11,14,15,18)(H3,12,13,16,17,19).
What are the key properties of 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 298.31 g/mol, XLogP of -0.95, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2729843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).