1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one

C6H6N4OS — CID 135755328

IUPAC1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one
SMILESCn1cc2[nH]c(=S)[nH]c2nc1=O
InChIInChI=1S/C6H6N4OS/c1-10-2-3-4(9-6(10)11)8-5(12)7-3/h2H,1H3,(H2,7,8,9,11,12)
InChIKeyQKGDXCCMHZBYNT-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.32
Rot. Bonds

About 1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one

1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one (PubChem CID 135755328) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one.

Molecular Properties

Compound Name1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one
PubChem CID135755328
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one
SMILESCn1cc2[nH]c(=S)[nH]c2nc1=O
InChIInChI=1S/C6H6N4OS/c1-10-2-3-4(9-6(10)11)8-5(12)7-3/h2H,1H3,(H2,7,8,9,11,12)
InChIKeyQKGDXCCMHZBYNT-UHFFFAOYSA-N
XLogP0.32
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

purine-2,8(1H,7H)-dione, 1-methyl-
CID 23422305
1-methyl-8,9-dihydro-7H-purine-2-thione
CID 137167524
6,9-Dimethyl-2-sulfanylidene-1,7-dihydropurin-8-one
CID 130005969

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one?
The IUPAC name of 1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one (CID 135755328) is 1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one.
What is the SMILES notation for 1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one?
The canonical SMILES for 1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one is Cn1cc2[nH]c(=S)[nH]c2nc1=O.
What is the InChIKey of 1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one?
The InChIKey is QKGDXCCMHZBYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-10-2-3-4(9-6(10)11)8-5(12)7-3/h2H,1H3,(H2,7,8,9,11,12).
What are the key properties of 1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one?
1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one has a molecular weight of 182.21 g/mol, XLogP of 0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-sulfanylidene-7,9-dihydropurin-2-one is sourced from PubChem (CID 135755328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).