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

C11H16N4OS2 — CID 3034531

IUPAC8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C11H16N4OS2/c1-4-5-6-18-10-12-7-8(13-10)14(2)11(16)15(3)9(7)17/h4-6H2,1-3H3,(H,12,13)
InChIKeyJTKHAEGWWHAFTM-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.22
Rot. Bonds4

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

8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034531) has the molecular formula C11H16N4OS2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
PubChem CID3034531
Molecular FormulaC11H16N4OS2
Molecular Weight284.41 g/mol
Exact Mass284.08
IUPAC Name8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C11H16N4OS2/c1-4-5-6-18-10-12-7-8(13-10)14(2)11(16)15(3)9(7)17/h4-6H2,1-3H3,(H,12,13)
InChIKeyJTKHAEGWWHAFTM-UHFFFAOYSA-N
XLogP2.22
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (CID 3034531) is 8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is CCCCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C.
What is the InChIKey of 8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is JTKHAEGWWHAFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS2/c1-4-5-6-18-10-12-7-8(13-10)14(2)11(16)15(3)9(7)17/h4-6H2,1-3H3,(H,12,13).
What are the key properties of 8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 284.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).