1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one

C14H16N2O3S2 — CID 3000304

IUPAC1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1c(Sc2ccccc2)n(COCCO)c(=S)[nH]c1=O
InChIInChI=1S/C14H16N2O3S2/c1-10-12(18)15-14(20)16(9-19-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,20)
InChIKeyVXIBYIHJONGOIE-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.33
Rot. Bonds6

About 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one

1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 3000304) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
PubChem CID3000304
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1c(Sc2ccccc2)n(COCCO)c(=S)[nH]c1=O
InChIInChI=1S/C14H16N2O3S2/c1-10-12(18)15-14(20)16(9-19-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,20)
InChIKeyVXIBYIHJONGOIE-UHFFFAOYSA-N
XLogP2.33
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one (CID 3000304) is 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one is Cc1c(Sc2ccccc2)n(COCCO)c(=S)[nH]c1=O.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VXIBYIHJONGOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-10-12(18)15-14(20)16(9-19-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,20).
What are the key properties of 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one?
1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 324.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3000304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).