1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C8H12N2O2S — CID 11816486

IUPAC1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)cc(=O)n(CC)c1=S
InChIInChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h5,11H,3-4H2,1-2H3
InChIKeyKLQWKZILGHCZRL-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.12
Rot. Bonds2

About 1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 11816486) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID11816486
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)cc(=O)n(CC)c1=S
InChIInChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h5,11H,3-4H2,1-2H3
InChIKeyKLQWKZILGHCZRL-UHFFFAOYSA-N
XLogP1.12
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 11816486) is 1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCn1c(O)cc(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KLQWKZILGHCZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h5,11H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 200.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 11816486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).