1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one

C11H16N2OS — CID 174629910

IUPAC1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(=O)ccn(C2CCCCC2)c1=S
InChIInChI=1S/C11H16N2OS/c1-12-10(14)7-8-13(11(12)15)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3
InChIKeyLUNKUPXSFRRQKF-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.42
Rot. Bonds1

About 1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one

1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 174629910) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID174629910
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(=O)ccn(C2CCCCC2)c1=S
InChIInChI=1S/C11H16N2OS/c1-12-10(14)7-8-13(11(12)15)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3
InChIKeyLUNKUPXSFRRQKF-UHFFFAOYSA-N
XLogP2.42
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-methylpyrimidine-2,4-dione
CID 13290706
5-bromo-1-cyclohexyl-3-methylpyrimidine-2,4-dione
CID 121223646
1-cyclopentyl-4-methylpyrazine-2,3-dione
CID 134160439
1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 54224963
3-methyl-1-[(2R)-4-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 101027099
1-cyclooctyl-4-(2-methoxyethoxy)pyrimidin-2-one
CID 176575098
3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 4103141
3-cyclohexyl-5-methyl-1H-imidazol-2-one
CID 81446613
3-cyclooctyl-5-methyl-1H-imidazole-2-thione
CID 81336302
2-cyclodecylisoindole-1,3-dione
CID 123786237
2-cyclohexyl-4-methylisoquinolin-1-one
CID 13298672
1-cyclohexyl-2-oxopyridine-3-carboxylic acid;hydrochloride
CID 70588854

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one (CID 174629910) is 1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one is Cn1c(=O)ccn(C2CCCCC2)c1=S.
What is the InChIKey of 1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LUNKUPXSFRRQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-12-10(14)7-8-13(11(12)15)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3.
What are the key properties of 1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one?
1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 224.33 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 174629910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).