6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one

C7H8N4OS — CID 130005969

IUPAC6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one
SMILESCc1[nH]c(=S)nc2c1[nH]c(=O)n2C
InChIInChI=1S/C7H8N4OS/c1-3-4-5(10-6(13)8-3)11(2)7(12)9-4/h1-2H3,(H,9,12)(H,8,10,13)
InChIKeyNSZNDMBSMBITIK-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.63
Rot. Bonds

About 6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one

6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one (PubChem CID 130005969) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one.

Molecular Properties

Compound Name6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one
PubChem CID130005969
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one
SMILESCc1[nH]c(=S)nc2c1[nH]c(=O)n2C
InChIInChI=1S/C7H8N4OS/c1-3-4-5(10-6(13)8-3)11(2)7(12)9-4/h1-2H3,(H,9,12)(H,8,10,13)
InChIKeyNSZNDMBSMBITIK-UHFFFAOYSA-N
XLogP0.63
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.63
H-Bond Donors ≤ 52
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 6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one?
The IUPAC name of 6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one (CID 130005969) is 6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one.
What is the SMILES notation for 6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one?
The canonical SMILES for 6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one is Cc1[nH]c(=S)nc2c1[nH]c(=O)n2C.
What is the InChIKey of 6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one?
The InChIKey is NSZNDMBSMBITIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-3-4-5(10-6(13)8-3)11(2)7(12)9-4/h1-2H3,(H,9,12)(H,8,10,13).
What are the key properties of 6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one?
6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one has a molecular weight of 196.23 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one is sourced from PubChem (CID 130005969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).