1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one

C11H16N2OS — CID 62402902

IUPAC1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC1CCC(n2ccc(=O)[nH]c2=S)CC1
InChIInChI=1S/C11H16N2OS/c1-8-2-4-9(5-3-8)13-7-6-10(14)12-11(13)15/h6-9H,2-5H2,1H3,(H,12,14,15)
InChIKeyHNSXGCLLJLEAHI-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.66
Rot. Bonds1

About 1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one

1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 62402902) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID62402902
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC1CCC(n2ccc(=O)[nH]c2=S)CC1
InChIInChI=1S/C11H16N2OS/c1-8-2-4-9(5-3-8)13-7-6-10(14)12-11(13)15/h6-9H,2-5H2,1H3,(H,12,14,15)
InChIKeyHNSXGCLLJLEAHI-UHFFFAOYSA-N
XLogP2.66
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one (CID 62402902) is 1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one is CC1CCC(n2ccc(=O)[nH]c2=S)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HNSXGCLLJLEAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-8-2-4-9(5-3-8)13-7-6-10(14)12-11(13)15/h6-9H,2-5H2,1H3,(H,12,14,15).
What are the key properties of 1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one?
1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 224.33 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62402902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).