3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one

C9H12N2OS — CID 21484607

IUPAC3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC=CCc1c[nH]c(=S)n(CC)c1=O
InChIInChI=1S/C9H12N2OS/c1-3-5-7-6-10-9(13)11(4-2)8(7)12/h3,6H,1,4-5H2,2H3,(H,10,13)
InChIKeyOOHXGMDIELZDFN-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.65
Rot. Bonds3

About 3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one

3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 21484607) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID21484607
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC=CCc1c[nH]c(=S)n(CC)c1=O
InChIInChI=1S/C9H12N2OS/c1-3-5-7-6-10-9(13)11(4-2)8(7)12/h3,6H,1,4-5H2,2H3,(H,10,13)
InChIKeyOOHXGMDIELZDFN-UHFFFAOYSA-N
XLogP1.65
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 21484607) is 3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one is C=CCc1c[nH]c(=S)n(CC)c1=O.
What is the InChIKey of 3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is OOHXGMDIELZDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-3-5-7-6-10-9(13)11(4-2)8(7)12/h3,6H,1,4-5H2,2H3,(H,10,13).
What are the key properties of 3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 196.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 21484607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).