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

C13H14N4O2S2 — CID 79273432

IUPAC1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H14N4O2S2/c1-8-11-12(16(2)15-8)17(13(20)14-11)9-4-6-10(7-5-9)21(3,18)19/h4-7H,1-3H3,(H,14,20)
InChIKeyLCNRVLHCHUULCK-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.13
Rot. Bonds2

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

1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79273432) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79273432
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H14N4O2S2/c1-8-11-12(16(2)15-8)17(13(20)14-11)9-4-6-10(7-5-9)21(3,18)19/h4-7H,1-3H3,(H,14,20)
InChIKeyLCNRVLHCHUULCK-UHFFFAOYSA-N
XLogP2.13
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.13
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-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79273432) is 1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is LCNRVLHCHUULCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-8-11-12(16(2)15-8)17(13(20)14-11)9-4-6-10(7-5-9)21(3,18)19/h4-7H,1-3H3,(H,14,20).
What are the key properties of 1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 322.42 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79273432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).