1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C20H19N3O3S — CID 3410008

IUPAC1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(/N=C/c2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C20H19N3O3S/c1-2-26-16-10-8-15(9-11-16)21-12-17-18(24)22-20(27)23(19(17)25)13-14-6-4-3-5-7-14/h3-12,25H,2,13H2,1H3,(H,22,24,27)/b21-12+
InChIKeyRAUNJLUBMWZFED-CIAFOILYSA-N
MW381.46 g/mol
LogP3.81
Rot. Bonds6

About 1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 3410008) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID3410008
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(/N=C/c2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C20H19N3O3S/c1-2-26-16-10-8-15(9-11-16)21-12-17-18(24)22-20(27)23(19(17)25)13-14-6-4-3-5-7-14/h3-12,25H,2,13H2,1H3,(H,22,24,27)/b21-12+
InChIKeyRAUNJLUBMWZFED-CIAFOILYSA-N
XLogP3.81
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 3410008) is 1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCOc1ccc(/N=C/c2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of 1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is RAUNJLUBMWZFED-CIAFOILYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-26-16-10-8-15(9-11-16)21-12-17-18(24)22-20(27)23(19(17)25)13-14-6-4-3-5-7-14/h3-12,25H,2,13H2,1H3,(H,22,24,27)/b21-12+.
What are the key properties of 1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 381.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3410008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).