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

C12H18N4OS2 — CID 5024090

IUPAC1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C12H18N4OS2/c1-5-6-7(2)19-11-13-8-9(14-11)15(3)12(17)16(4)10(8)18/h7H,5-6H2,1-4H3,(H,13,14)
InChIKeyNWBVIGYBNJGASV-UHFFFAOYSA-N
MW298.44 g/mol
LogP2.61
Rot. Bonds4

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

1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 5024090) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one
PubChem CID5024090
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC Name1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C12H18N4OS2/c1-5-6-7(2)19-11-13-8-9(14-11)15(3)12(17)16(4)10(8)18/h7H,5-6H2,1-4H3,(H,13,14)
InChIKeyNWBVIGYBNJGASV-UHFFFAOYSA-N
XLogP2.61
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 52.61
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-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one (CID 5024090) is 1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one is CCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is NWBVIGYBNJGASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c1-5-6-7(2)19-11-13-8-9(14-11)15(3)12(17)16(4)10(8)18/h7H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one?
1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 298.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 5024090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).