5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C13H18N2O3S — CID 54474132

IUPAC5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C(=O)C2CCCCC2)c(=O)n(C)c1=S
InChIInChI=1S/C13H18N2O3S/c1-14-11(17)9(12(18)15(2)13(14)19)10(16)8-6-4-3-5-7-8/h8,17H,3-7H2,1-2H3
InChIKeyXKJCTGDKVQDPSR-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.92
Rot. Bonds2

About 5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 54474132) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID54474132
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C(=O)C2CCCCC2)c(=O)n(C)c1=S
InChIInChI=1S/C13H18N2O3S/c1-14-11(17)9(12(18)15(2)13(14)19)10(16)8-6-4-3-5-7-8/h8,17H,3-7H2,1-2H3
InChIKeyXKJCTGDKVQDPSR-UHFFFAOYSA-N
XLogP1.92
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 54474132) is 5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(C(=O)C2CCCCC2)c(=O)n(C)c1=S.
What is the InChIKey of 5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XKJCTGDKVQDPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-14-11(17)9(12(18)15(2)13(14)19)10(16)8-6-4-3-5-7-8/h8,17H,3-7H2,1-2H3.
What are the key properties of 5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 282.36 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexanecarbonyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 54474132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).