6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium

C5H6N2OPdS — CID 54611037

IUPAC6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium
SMILESCc1cc(=O)[nH]c(=S)[nH]1.[Pd]
InChIInChI=1S/C5H6N2OS.Pd/c1-3-2-4(8)7-5(9)6-3;/h2H,1H3,(H2,6,7,8,9);
InChIKeyNOHROZJFUXISMZ-UHFFFAOYSA-N
MW248.60 g/mol
LogP0.74
Rot. Bonds

About 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium

6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium (PubChem CID 54611037) has the molecular formula C5H6N2OPdS and a molecular weight of 248.60 g/mol. Its IUPAC name is 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium.

Molecular Properties

Compound Name6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium
PubChem CID54611037
Molecular FormulaC5H6N2OPdS
Molecular Weight248.60 g/mol
Exact Mass247.92
IUPAC Name6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium
SMILESCc1cc(=O)[nH]c(=S)[nH]1.[Pd]
InChIInChI=1S/C5H6N2OS.Pd/c1-3-2-4(8)7-5(9)6-3;/h2H,1H3,(H2,6,7,8,9);
InChIKeyNOHROZJFUXISMZ-UHFFFAOYSA-N
XLogP0.74
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.60
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium?
The IUPAC name of 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium (CID 54611037) is 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium.
What is the SMILES notation for 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium?
The canonical SMILES for 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium is Cc1cc(=O)[nH]c(=S)[nH]1.[Pd].
What is the InChIKey of 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium?
The InChIKey is NOHROZJFUXISMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS.Pd/c1-3-2-4(8)7-5(9)6-3;/h2H,1H3,(H2,6,7,8,9);.
What are the key properties of 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium?
6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium has a molecular weight of 248.60 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;palladium is sourced from PubChem (CID 54611037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).