1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one

C8H10N4OS2 — CID 3034525

IUPAC1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one
SMILESCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C8H10N4OS2/c1-11-5-4(9-7(10-5)15-3)6(14)12(2)8(11)13/h1-3H3,(H,9,10)
InChIKeyKBRBLIPQXNCIFS-UHFFFAOYSA-N
MW242.33 g/mol
LogP1.05
Rot. Bonds1

About 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one

1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034525) has the molecular formula C8H10N4OS2 and a molecular weight of 242.33 g/mol. Its IUPAC name is 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one
PubChem CID3034525
Molecular FormulaC8H10N4OS2
Molecular Weight242.33 g/mol
Exact Mass242.03
IUPAC Name1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one
SMILESCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C8H10N4OS2/c1-11-5-4(9-7(10-5)15-3)6(14)12(2)8(11)13/h1-3H3,(H,9,10)
InChIKeyKBRBLIPQXNCIFS-UHFFFAOYSA-N
XLogP1.05
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.05
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 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one (CID 3034525) is 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one is CSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is KBRBLIPQXNCIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS2/c1-11-5-4(9-7(10-5)15-3)6(14)12(2)8(11)13/h1-3H3,(H,9,10).
What are the key properties of 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one?
1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 242.33 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-methylsulfanyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).