6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

C11H10N2O2S — CID 883504

IUPAC6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(=S)[nH]2)cc1
InChIInChI=1S/C11H10N2O2S/c1-15-8-4-2-7(3-5-8)9-6-10(14)13-11(16)12-9/h2-6H,1H3,(H2,12,13,14,16)
InChIKeyAATNPSPOECSJBO-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.11
Rot. Bonds2

About 6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 883504) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID883504
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(=S)[nH]2)cc1
InChIInChI=1S/C11H10N2O2S/c1-15-8-4-2-7(3-5-8)9-6-10(14)13-11(16)12-9/h2-6H,1H3,(H2,12,13,14,16)
InChIKeyAATNPSPOECSJBO-UHFFFAOYSA-N
XLogP2.11
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 883504) is 6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one is COc1ccc(-c2cc(=O)[nH]c(=S)[nH]2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is AATNPSPOECSJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-15-8-4-2-7(3-5-8)9-6-10(14)13-11(16)12-9/h2-6H,1H3,(H2,12,13,14,16).
What are the key properties of 6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 234.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 883504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).