4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium

C16H12N4O2S — CID 139146685

IUPAC4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium
SMILESO=c1cc([O-])[nH]c(=S)[nH]1.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C4H4N2O2S/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-2-1-3(8)6-4(9)5-2/h1-8H;1H,(H3,5,6,7,8,9)
InChIKeyDLLDRUITZIHOFR-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.71
Rot. Bonds

About 4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium

4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium (PubChem CID 139146685) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium.

Molecular Properties

Compound Name4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium
PubChem CID139146685
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium
SMILESO=c1cc([O-])[nH]c(=S)[nH]1.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C4H4N2O2S/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-2-1-3(8)6-4(9)5-2/h1-8H;1H,(H3,5,6,7,8,9)
InChIKeyDLLDRUITZIHOFR-UHFFFAOYSA-N
XLogP1.71
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-carboxyphenolate;1,10-phenanthrolin-10-ium
CID 54696347
2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate
CID 139064950
1H-1,10-phenanthroline-2-thione
CID 12830238
hexakis(anthracene-9-carboxylate);bis(erbium(3+));bis(1,10-phenanthroline)
CID 139060480
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinoline;trifluoromethanesulfonate
CID 139137626

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium?
The IUPAC name of 4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium (CID 139146685) is 4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium.
What is the SMILES notation for 4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium?
The canonical SMILES for 4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium is O=c1cc([O-])[nH]c(=S)[nH]1.c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium?
The InChIKey is DLLDRUITZIHOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C4H4N2O2S/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-2-1-3(8)6-4(9)5-2/h1-8H;1H,(H3,5,6,7,8,9).
What are the key properties of 4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium?
4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium has a molecular weight of 324.37 g/mol, XLogP of 1.71, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium is sourced from PubChem (CID 139146685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).