3-methyl-8-sulfanylidenepurine-2,6-dione

C6H4N4O2S — CID 78302185

IUPAC3-methyl-8-sulfanylidenepurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1=NC(=S)N=2
InChIInChI=1S/C6H4N4O2S/c1-10-3-2(7-5(13)8-3)4(11)9-6(10)12/h1H3,(H,9,11,12)
InChIKeyPZVXORVYWFACGI-UHFFFAOYSA-N
MW196.19 g/mol
LogP-2.39
Rot. Bonds

About 3-methyl-8-sulfanylidenepurine-2,6-dione

3-methyl-8-sulfanylidenepurine-2,6-dione (PubChem CID 78302185) has the molecular formula C6H4N4O2S and a molecular weight of 196.19 g/mol. Its IUPAC name is 3-methyl-8-sulfanylidenepurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-sulfanylidenepurine-2,6-dione
PubChem CID78302185
Molecular FormulaC6H4N4O2S
Molecular Weight196.19 g/mol
Exact Mass196.01
IUPAC Name3-methyl-8-sulfanylidenepurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1=NC(=S)N=2
InChIInChI=1S/C6H4N4O2S/c1-10-3-2(7-5(13)8-3)4(11)9-6(10)12/h1H3,(H,9,11,12)
InChIKeyPZVXORVYWFACGI-UHFFFAOYSA-N
XLogP-2.39
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-8-sulfanylidenepurine-2,6-dione?
The IUPAC name of 3-methyl-8-sulfanylidenepurine-2,6-dione (CID 78302185) is 3-methyl-8-sulfanylidenepurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-sulfanylidenepurine-2,6-dione?
The canonical SMILES for 3-methyl-8-sulfanylidenepurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1=NC(=S)N=2.
What is the InChIKey of 3-methyl-8-sulfanylidenepurine-2,6-dione?
The InChIKey is PZVXORVYWFACGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2S/c1-10-3-2(7-5(13)8-3)4(11)9-6(10)12/h1H3,(H,9,11,12).
What are the key properties of 3-methyl-8-sulfanylidenepurine-2,6-dione?
3-methyl-8-sulfanylidenepurine-2,6-dione has a molecular weight of 196.19 g/mol, XLogP of -2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-sulfanylidenepurine-2,6-dione is sourced from PubChem (CID 78302185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).