barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate)

C8H6BaN4O4S2 — CID 88807517

IUPACbarium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate)
SMILESO=c1cc([O-])[nH]c(=S)[nH]1.O=c1cc([O-])[nH]c(=S)[nH]1.[Ba+2]
InChIInChI=1S/2C4H4N2O2S.Ba/c2*7-2-1-3(8)6-4(9)5-2;/h2*1H,(H3,5,6,7,8,9);/q;;+2/p-2
InChIKeyRECDCNHLJBSWIX-UHFFFAOYSA-L
MW423.62 g/mol
LogP-1.37
Rot. Bonds

About barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate)

barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate) (PubChem CID 88807517) has the molecular formula C8H6BaN4O4S2 and a molecular weight of 423.62 g/mol. Its IUPAC name is barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate).

Molecular Properties

Compound Namebarium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate)
PubChem CID88807517
Molecular FormulaC8H6BaN4O4S2
Molecular Weight423.62 g/mol
Exact Mass423.89
IUPAC Namebarium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate)
SMILESO=c1cc([O-])[nH]c(=S)[nH]1.O=c1cc([O-])[nH]c(=S)[nH]1.[Ba+2]
InChIInChI=1S/2C4H4N2O2S.Ba/c2*7-2-1-3(8)6-4(9)5-2;/h2*1H,(H3,5,6,7,8,9);/q;;+2/p-2
InChIKeyRECDCNHLJBSWIX-UHFFFAOYSA-L
XLogP-1.37
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate)?
The IUPAC name of barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate) (CID 88807517) is barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate).
What is the SMILES notation for barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate)?
The canonical SMILES for barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate) is O=c1cc([O-])[nH]c(=S)[nH]1.O=c1cc([O-])[nH]c(=S)[nH]1.[Ba+2].
What is the InChIKey of barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate)?
The InChIKey is RECDCNHLJBSWIX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H4N2O2S.Ba/c2*7-2-1-3(8)6-4(9)5-2;/h2*1H,(H3,5,6,7,8,9);/q;;+2/p-2.
What are the key properties of barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate)?
barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate) has a molecular weight of 423.62 g/mol, XLogP of -1.37, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate) is sourced from PubChem (CID 88807517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).