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

C14H16N2O3S2 — CID 3000316

IUPAC1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one
SMILESCc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=S
InChIInChI=1S/C14H16N2O3S2/c1-10-12(20)15-14(18)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)
InChIKeyOQNIXHQRAHJWEA-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.33
Rot. Bonds6

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

1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one (PubChem CID 3000316) 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-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one
PubChem CID3000316
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one
SMILESCc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=S
InChIInChI=1S/C14H16N2O3S2/c1-10-12(20)15-14(18)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)
InChIKeyOQNIXHQRAHJWEA-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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Related Compounds

1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
CID 3000304
2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate
CID 10647744
5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
CID 57348140
1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
CID 66573084
5-ethyl-1-(2-hydroxyethoxymethyl)-6-naphthalen-1-ylpyrimidine-2,4-dione
CID 11823997
6-hydroxy-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
CID 34175357
2-(2-hydroxyethoxy)ethanol;toluene
CID 157148794
1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
CID 173322574
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
4-methyl-1,2-bis(phenylmethoxymethyl)-5-phenylsulfanylimidazole
CID 19002972
6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170855492
1-(2-hydroxyethoxymethyl)-6-(naphthalen-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 509571

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one (CID 3000316) is 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one is Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=S.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one?
The InChIKey is OQNIXHQRAHJWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-10-12(20)15-14(18)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-4-sulfanylidenepyrimidin-2-one?
1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-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-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 3000316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).