6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C11H16N2OS — CID 121205561

IUPAC6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(CCC2CCCC2)[nH]c(=S)[nH]1
InChIInChI=1S/C11H16N2OS/c14-10-7-9(12-11(15)13-10)6-5-8-3-1-2-4-8/h7-8H,1-6H2,(H2,12,13,14,15)
InChIKeyWYYKPBKYIDCHPF-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.56
Rot. Bonds3

About 6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 121205561) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID121205561
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(CCC2CCCC2)[nH]c(=S)[nH]1
InChIInChI=1S/C11H16N2OS/c14-10-7-9(12-11(15)13-10)6-5-8-3-1-2-4-8/h7-8H,1-6H2,(H2,12,13,14,15)
InChIKeyWYYKPBKYIDCHPF-UHFFFAOYSA-N
XLogP2.56
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.56
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-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 121205561) is 6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(CCC2CCCC2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is WYYKPBKYIDCHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c14-10-7-9(12-11(15)13-10)6-5-8-3-1-2-4-8/h7-8H,1-6H2,(H2,12,13,14,15).
What are the key properties of 6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 224.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 121205561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).