1,9-dimethyl-6-sulfanylidene-3H-purin-2-one

C7H8N4OS — CID 130009871

IUPAC1,9-dimethyl-6-sulfanylidene-3H-purin-2-one
SMILESCn1c(=O)[nH]c2c(ncn2C)c1=S
InChIInChI=1S/C7H8N4OS/c1-10-3-8-4-5(10)9-7(12)11(2)6(4)13/h3H,1-2H3,(H,9,12)
InChIKeyQDDRHXPPPYEBBG-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.33
Rot. Bonds

About 1,9-dimethyl-6-sulfanylidene-3H-purin-2-one

1,9-dimethyl-6-sulfanylidene-3H-purin-2-one (PubChem CID 130009871) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 1,9-dimethyl-6-sulfanylidene-3H-purin-2-one.

Molecular Properties

Compound Name1,9-dimethyl-6-sulfanylidene-3H-purin-2-one
PubChem CID130009871
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name1,9-dimethyl-6-sulfanylidene-3H-purin-2-one
SMILESCn1c(=O)[nH]c2c(ncn2C)c1=S
InChIInChI=1S/C7H8N4OS/c1-10-3-8-4-5(10)9-7(12)11(2)6(4)13/h3H,1-2H3,(H,9,12)
InChIKeyQDDRHXPPPYEBBG-UHFFFAOYSA-N
XLogP0.33
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,9-dimethyl-6-sulfanylidene-3H-purin-2-one?
The IUPAC name of 1,9-dimethyl-6-sulfanylidene-3H-purin-2-one (CID 130009871) is 1,9-dimethyl-6-sulfanylidene-3H-purin-2-one.
What is the SMILES notation for 1,9-dimethyl-6-sulfanylidene-3H-purin-2-one?
The canonical SMILES for 1,9-dimethyl-6-sulfanylidene-3H-purin-2-one is Cn1c(=O)[nH]c2c(ncn2C)c1=S.
What is the InChIKey of 1,9-dimethyl-6-sulfanylidene-3H-purin-2-one?
The InChIKey is QDDRHXPPPYEBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-10-3-8-4-5(10)9-7(12)11(2)6(4)13/h3H,1-2H3,(H,9,12).
What are the key properties of 1,9-dimethyl-6-sulfanylidene-3H-purin-2-one?
1,9-dimethyl-6-sulfanylidene-3H-purin-2-one has a molecular weight of 196.23 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-6-sulfanylidene-3H-purin-2-one is sourced from PubChem (CID 130009871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).