1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione

C12H18N4O2S — CID 82464958

IUPAC1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
SMILESCCn1c(=O)c2c([nH]c(=S)n2C)n(CC(C)C)c1=O
InChIInChI=1S/C12H18N4O2S/c1-5-15-10(17)8-9(13-11(19)14(8)4)16(12(15)18)6-7(2)3/h7H,5-6H2,1-4H3,(H,13,19)
InChIKeyLUCIJZQRAOUWCV-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.24
Rot. Bonds3

About 1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione

1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 82464958) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID82464958
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
SMILESCCn1c(=O)c2c([nH]c(=S)n2C)n(CC(C)C)c1=O
InChIInChI=1S/C12H18N4O2S/c1-5-15-10(17)8-9(13-11(19)14(8)4)16(12(15)18)6-7(2)3/h7H,5-6H2,1-4H3,(H,13,19)
InChIKeyLUCIJZQRAOUWCV-UHFFFAOYSA-N
XLogP1.24
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione (CID 82464958) is 1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione is CCn1c(=O)c2c([nH]c(=S)n2C)n(CC(C)C)c1=O.
What is the InChIKey of 1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is LUCIJZQRAOUWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-5-15-10(17)8-9(13-11(19)14(8)4)16(12(15)18)6-7(2)3/h7H,5-6H2,1-4H3,(H,13,19).
What are the key properties of 1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 282.37 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 82464958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).