1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one

C9H11N3O2S — CID 106259294

IUPAC1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one
SMILESCN1CCC(n2ccc(=O)[nH]c2=S)C1=O
InChIInChI=1S/C9H11N3O2S/c1-11-4-2-6(8(11)14)12-5-3-7(13)10-9(12)15/h3,5-6H,2,4H2,1H3,(H,10,13,15)
InChIKeyGNOHRNOLTJZRKZ-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.31
Rot. Bonds1

About 1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one

1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 106259294) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one
PubChem CID106259294
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one
SMILESCN1CCC(n2ccc(=O)[nH]c2=S)C1=O
InChIInChI=1S/C9H11N3O2S/c1-11-4-2-6(8(11)14)12-5-3-7(13)10-9(12)15/h3,5-6H,2,4H2,1H3,(H,10,13,15)
InChIKeyGNOHRNOLTJZRKZ-UHFFFAOYSA-N
XLogP0.31
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one (CID 106259294) is 1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one is CN1CCC(n2ccc(=O)[nH]c2=S)C1=O.
What is the InChIKey of 1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GNOHRNOLTJZRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-11-4-2-6(8(11)14)12-5-3-7(13)10-9(12)15/h3,5-6H,2,4H2,1H3,(H,10,13,15).
What are the key properties of 1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one?
1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 225.27 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 106259294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).