1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione

C9H14N4O2S2 — CID 79294852

IUPAC1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCS(C)(=O)=O
InChIInChI=1S/C9H14N4O2S2/c1-6-7-8(12(2)11-6)13(9(16)10-7)4-5-17(3,14)15/h4-5H2,1-3H3,(H,10,16)
InChIKeyZGTFXIZOCYTONK-UHFFFAOYSA-N
MW274.37 g/mol
LogP0.79
Rot. Bonds3

About 1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione

1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79294852) has the molecular formula C9H14N4O2S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79294852
Molecular FormulaC9H14N4O2S2
Molecular Weight274.37 g/mol
Exact Mass274.06
IUPAC Name1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CCS(C)(=O)=O
InChIInChI=1S/C9H14N4O2S2/c1-6-7-8(12(2)11-6)13(9(16)10-7)4-5-17(3,14)15/h4-5H2,1-3H3,(H,10,16)
InChIKeyZGTFXIZOCYTONK-UHFFFAOYSA-N
XLogP0.79
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79294852) is 1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2CCS(C)(=O)=O.
What is the InChIKey of 1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is ZGTFXIZOCYTONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S2/c1-6-7-8(12(2)11-6)13(9(16)10-7)4-5-17(3,14)15/h4-5H2,1-3H3,(H,10,16).
What are the key properties of 1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 274.37 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79294852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).