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

C16H24N2O2S — CID 54224963

IUPAC1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1cc(O)n(C2CCCCC2)c(=S)n1C1CCCCC1
InChIInChI=1S/C16H24N2O2S/c19-14-11-15(20)18(13-9-5-2-6-10-13)16(21)17(14)12-7-3-1-4-8-12/h11-13,19H,1-10H2
InChIKeyQFFAWEOPIFTMOF-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.10
Rot. Bonds2

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

1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 54224963) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID54224963
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1cc(O)n(C2CCCCC2)c(=S)n1C1CCCCC1
InChIInChI=1S/C16H24N2O2S/c19-14-11-15(20)18(13-9-5-2-6-10-13)16(21)17(14)12-7-3-1-4-8-12/h11-13,19H,1-10H2
InChIKeyQFFAWEOPIFTMOF-UHFFFAOYSA-N
XLogP4.10
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.10
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-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 54224963) is 1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1cc(O)n(C2CCCCC2)c(=S)n1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QFFAWEOPIFTMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-14-11-15(20)18(13-9-5-2-6-10-13)16(21)17(14)12-7-3-1-4-8-12/h11-13,19H,1-10H2.
What are the key properties of 1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 308.45 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 54224963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).