3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one

C12H10N4O2S — CID 24769455

IUPAC3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C12H10N4O2S/c1-18-8-5-3-2-4-7(8)16-10-9(13-6-14-10)11(17)15-12(16)19/h2-6H,1H3,(H,13,14)(H,15,17,19)
InChIKeyILAAYKUKACRFRS-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.78
Rot. Bonds2

About 3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one

3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one (PubChem CID 24769455) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one
PubChem CID24769455
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one
SMILESCOc1ccccc1-n1c(=S)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C12H10N4O2S/c1-18-8-5-3-2-4-7(8)16-10-9(13-6-14-10)11(17)15-12(16)19/h2-6H,1H3,(H,13,14)(H,15,17,19)
InChIKeyILAAYKUKACRFRS-UHFFFAOYSA-N
XLogP1.78
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one (CID 24769455) is 3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one is COc1ccccc1-n1c(=S)[nH]c(=O)c2[nH]cnc21.
What is the InChIKey of 3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one?
The InChIKey is ILAAYKUKACRFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-18-8-5-3-2-4-7(8)16-10-9(13-6-14-10)11(17)15-12(16)19/h2-6H,1H3,(H,13,14)(H,15,17,19).
What are the key properties of 3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one?
3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one has a molecular weight of 274.31 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-sulfanylidene-7H-purin-6-one is sourced from PubChem (CID 24769455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).