5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C12H12N4O3S — CID 920944

IUPAC5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOc1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H12N4O3S/c1-2-19-8-5-3-7(4-6-8)15-16-9-10(17)13-12(20)14-11(9)18/h3-6H,2H2,1H3,(H3,13,14,17,18,20)/b16-15+
InChIKeyLQOPVPSAJDTRIX-FOCLMDBBSA-N
MW292.32 g/mol
LogP2.95
Rot. Bonds4

About 5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 920944) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID920944
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOc1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H12N4O3S/c1-2-19-8-5-3-7(4-6-8)15-16-9-10(17)13-12(20)14-11(9)18/h3-6H,2H2,1H3,(H3,13,14,17,18,20)/b16-15+
InChIKeyLQOPVPSAJDTRIX-FOCLMDBBSA-N
XLogP2.95
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 920944) is 5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is CCOc1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is LQOPVPSAJDTRIX-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-2-19-8-5-3-7(4-6-8)15-16-9-10(17)13-12(20)14-11(9)18/h3-6H,2H2,1H3,(H3,13,14,17,18,20)/b16-15+.
What are the key properties of 5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 292.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)diazenyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 920944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).