1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one

C11H18N2O2S — CID 90876846

IUPAC1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESCCCC(C)n1c(=O)cc(O)n(CC)c1=S
InChIInChI=1S/C11H18N2O2S/c1-4-6-8(3)13-10(15)7-9(14)12(5-2)11(13)16/h7-8,14H,4-6H2,1-3H3
InChIKeyNEJFHTITSBRLQW-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.47
Rot. Bonds4

About 1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one

1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 90876846) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one
PubChem CID90876846
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESCCCC(C)n1c(=O)cc(O)n(CC)c1=S
InChIInChI=1S/C11H18N2O2S/c1-4-6-8(3)13-10(15)7-9(14)12(5-2)11(13)16/h7-8,14H,4-6H2,1-3H3
InChIKeyNEJFHTITSBRLQW-UHFFFAOYSA-N
XLogP2.47
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 11816486
1,3-Dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 54326388
6-Hydroxy-1-pentan-2-yl-2-sulfanylidenepyrimidin-4-one
CID 132466256
6-Amino-1,3-dibutyl-2-sulfanylidenepyrimidin-4-one
CID 17910014
1,3-Diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 21795850
1-Butyl-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 53795699
6-Hydroxy-1,3-dipentylpyrimidine-2,4-dione
CID 53816214
1,3-Dihexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 53934510
1-Butyl-3-ethyl-6-hydroxypyrimidine-2,4-dione
CID 53973509
1,3-Dibutyl-6-hydroxypyrimidine-2,4-dione
CID 54038017
1,3-Dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 54224963
1,3-Di(butan-2-yl)-6-hydroxypyrimidine-2,4-dione
CID 54311447

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one (CID 90876846) is 1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one is CCCC(C)n1c(=O)cc(O)n(CC)c1=S.
What is the InChIKey of 1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NEJFHTITSBRLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-6-8(3)13-10(15)7-9(14)12(5-2)11(13)16/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one?
1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 242.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-hydroxy-3-pentan-2-yl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 90876846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).