3-methyl-2-sulfanylidene-7H-purin-6-one

C6H6N4OS — CID 3032845

IUPAC3-methyl-2-sulfanylidene-7H-purin-6-one
SMILESCn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKeyULLBFNHCWKVCBA-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.32
Rot. Bonds

About 3-methyl-2-sulfanylidene-7H-purin-6-one

3-methyl-2-sulfanylidene-7H-purin-6-one (PubChem CID 3032845) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidene-7H-purin-6-one.

Molecular Properties

Compound Name3-methyl-2-sulfanylidene-7H-purin-6-one
PubChem CID3032845
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name3-methyl-2-sulfanylidene-7H-purin-6-one
SMILESCn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKeyULLBFNHCWKVCBA-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanylidene-7H-purin-6-one?
The IUPAC name of 3-methyl-2-sulfanylidene-7H-purin-6-one (CID 3032845) is 3-methyl-2-sulfanylidene-7H-purin-6-one.
What is the SMILES notation for 3-methyl-2-sulfanylidene-7H-purin-6-one?
The canonical SMILES for 3-methyl-2-sulfanylidene-7H-purin-6-one is Cn1c(=S)[nH]c(=O)c2[nH]cnc21.
What is the InChIKey of 3-methyl-2-sulfanylidene-7H-purin-6-one?
The InChIKey is ULLBFNHCWKVCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12).
What are the key properties of 3-methyl-2-sulfanylidene-7H-purin-6-one?
3-methyl-2-sulfanylidene-7H-purin-6-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 3-methyl-2-sulfanylidene-7H-purin-6-one is sourced from PubChem (CID 3032845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).