6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one

C7H8N4OS — CID 12527214

IUPAC6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nc(C)n2c(=O)[nH]c(=S)[nH]c12
InChIInChI=1S/C7H8N4OS/c1-3-5-9-6(13)10-7(12)11(5)4(2)8-3/h1-2H3,(H2,9,10,12,13)
InChIKeyFXZJIHLOQQDJDE-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.70
Rot. Bonds

About 6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one

6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 12527214) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID12527214
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nc(C)n2c(=O)[nH]c(=S)[nH]c12
InChIInChI=1S/C7H8N4OS/c1-3-5-9-6(13)10-7(12)11(5)4(2)8-3/h1-2H3,(H2,9,10,12,13)
InChIKeyFXZJIHLOQQDJDE-UHFFFAOYSA-N
XLogP0.70
TPSA65.95 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 ≤ 50.70
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 6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one (CID 12527214) is 6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one is Cc1nc(C)n2c(=O)[nH]c(=S)[nH]c12.
What is the InChIKey of 6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is FXZJIHLOQQDJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-3-5-9-6(13)10-7(12)11(5)4(2)8-3/h1-2H3,(H2,9,10,12,13).
What are the key properties of 6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one?
6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 196.23 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 12527214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).