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

C11H16N4OS2 — CID 3034533

IUPAC8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C11H16N4OS2/c1-5-6(2)18-10-12-7-8(13-10)14(3)11(16)15(4)9(7)17/h6H,5H2,1-4H3,(H,12,13)
InChIKeyWYQCMHITOCFXFR-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.22
Rot. Bonds3

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

8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034533) has the molecular formula C11H16N4OS2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
PubChem CID3034533
Molecular FormulaC11H16N4OS2
Molecular Weight284.41 g/mol
Exact Mass284.08
IUPAC Name8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C11H16N4OS2/c1-5-6(2)18-10-12-7-8(13-10)14(3)11(16)15(4)9(7)17/h6H,5H2,1-4H3,(H,12,13)
InChIKeyWYQCMHITOCFXFR-UHFFFAOYSA-N
XLogP2.22
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (CID 3034533) is 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is CCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C.
What is the InChIKey of 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is WYQCMHITOCFXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS2/c1-5-6(2)18-10-12-7-8(13-10)14(3)11(16)15(4)9(7)17/h6H,5H2,1-4H3,(H,12,13).
What are the key properties of 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 284.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).