5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane

C11H20N2O2S — CID 143326565

IUPAC5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane
SMILESCC.CC(=O)c1c[nH]c(=S)[nH]c1=O.CCC
InChIInChI=1S/C6H6N2O2S.C3H8.C2H6/c1-3(9)4-2-7-6(11)8-5(4)10;1-3-2;1-2/h2H,1H3,(H2,7,8,10,11);3H2,1-2H3;1-2H3
InChIKeyJSIWVFDMFOGJSH-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.08
Rot. Bonds1

About 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane

5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane (PubChem CID 143326565) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane.

Molecular Properties

Compound Name5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane
PubChem CID143326565
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane
SMILESCC.CC(=O)c1c[nH]c(=S)[nH]c1=O.CCC
InChIInChI=1S/C6H6N2O2S.C3H8.C2H6/c1-3(9)4-2-7-6(11)8-5(4)10;1-3-2;1-2/h2H,1H3,(H2,7,8,10,11);3H2,1-2H3;1-2H3
InChIKeyJSIWVFDMFOGJSH-UHFFFAOYSA-N
XLogP3.08
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.08
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;ethane;propane?
The IUPAC name of 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane (CID 143326565) is 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane.
What is the SMILES notation for 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane?
The canonical SMILES for 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane is CC.CC(=O)c1c[nH]c(=S)[nH]c1=O.CCC.
What is the InChIKey of 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane?
The InChIKey is JSIWVFDMFOGJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S.C3H8.C2H6/c1-3(9)4-2-7-6(11)8-5(4)10;1-3-2;1-2/h2H,1H3,(H2,7,8,10,11);3H2,1-2H3;1-2H3.
What are the key properties of 5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane?
5-acetyl-2-sulfanylidene-1H-pyrimidin-4-one;ethane;propane has a molecular weight of 244.36 g/mol, XLogP of 3.08, 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;ethane;propane is sourced from PubChem (CID 143326565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).