1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one

C15H18N2O2S2 — CID 3000392

IUPAC1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
SMILESCCOCn1c(Sc2ccccc2)c(CC)c(=O)[nH]c1=S
InChIInChI=1S/C15H18N2O2S2/c1-3-12-13(18)16-15(20)17(10-19-4-2)14(12)21-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,18,20)
InChIKeyHAPGQEOFYIIJAE-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.61
Rot. Bonds6

About 1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one

1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 3000392) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
PubChem CID3000392
Molecular FormulaC15H18N2O2S2
Molecular Weight322.45 g/mol
Exact Mass322.08
IUPAC Name1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
SMILESCCOCn1c(Sc2ccccc2)c(CC)c(=O)[nH]c1=S
InChIInChI=1S/C15H18N2O2S2/c1-3-12-13(18)16-15(20)17(10-19-4-2)14(12)21-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,18,20)
InChIKeyHAPGQEOFYIIJAE-UHFFFAOYSA-N
XLogP3.61
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.61
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-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one (CID 3000392) is 1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one is CCOCn1c(Sc2ccccc2)c(CC)c(=O)[nH]c1=S.
What is the InChIKey of 1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HAPGQEOFYIIJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-3-12-13(18)16-15(20)17(10-19-4-2)14(12)21-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,18,20).
What are the key properties of 1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one?
1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 322.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3000392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).