5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one

C6H6N2O2S — CID 12755561

IUPAC5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(=O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H6N2O2S/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11)
InChIKeyDIJACDRUUFIGOD-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.64
Rot. Bonds1

About 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one

5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 12755561) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID12755561
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(=O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H6N2O2S/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11)
InChIKeyDIJACDRUUFIGOD-UHFFFAOYSA-N
XLogP0.64
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 12755561) is 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one is CC(=O)c1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DIJACDRUUFIGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11).
What are the key properties of 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 170.19 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 12755561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).