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

C6H6N4OS — CID 12527217

IUPAC8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ncn2c(=O)[nH]c(=S)[nH]c12
InChIInChI=1S/C6H6N4OS/c1-3-4-8-5(12)9-6(11)10(4)2-7-3/h2H,1H3,(H2,8,9,11,12)
InChIKeyHSQQGRGLYOMZPY-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.39
Rot. Bonds

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

8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 12527217) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID12527217
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ncn2c(=O)[nH]c(=S)[nH]c12
InChIInChI=1S/C6H6N4OS/c1-3-4-8-5(12)9-6(11)10(4)2-7-3/h2H,1H3,(H2,8,9,11,12)
InChIKeyHSQQGRGLYOMZPY-UHFFFAOYSA-N
XLogP0.39
TPSA65.95 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 ≤ 50.39
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

1,3,6,7-Tetrahydro-1,3,7-trimethyl-6-thioxo-2H-purin-2-one
CID 25768
2-Mercapto-6,8-dimethyl-3h-imidazo[1,5-a][1,3,5]triazin-4-one
CID 12527214
Nsc7863
CID 4388546
6-Thiotheophylline
CID 3036595
7-Methyl-2-oxy-6-thiopurin
CID 3667907
9-Methyl-9H-purin-2-ol
CID 23422301
3,7-Dimethyl-6-thioxanthine
CID 4135853
Theophylline, 7-(2-(diethylamino)ethyl)-6-thio-, hydrochloride
CID 24846491
Theophylline, 7-ethyl-6-thio-
CID 24846500
8-methyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione
CID 14964846
7-Butyl-1,3-dimethyl-6-thioxo-1,3,6,7-tetrahydro-purin-2-one
CID 10354863
9-methyl-6-sulfanylidene-3H-purin-2-one
CID 3829130

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one (CID 12527217) is 8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one is Cc1ncn2c(=O)[nH]c(=S)[nH]c12.
What is the InChIKey of 8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is HSQQGRGLYOMZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-3-4-8-5(12)9-6(11)10(4)2-7-3/h2H,1H3,(H2,8,9,11,12).
What are the key properties of 8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one?
8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 182.21 g/mol, XLogP of 0.39, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-sulfanylidene-1H-imidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 12527217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).