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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Related Compounds

CID 79273430
CID 79273430
CID 79277670
CID 79277670
CID 79277912
CID 79277912
CID 79278290
CID 79278290
CID 79280795
CID 79280795
CID 79281081
CID 79281081
CID 79281236
CID 79281236
CID 79281237
CID 79281237
CID 79281551
CID 79281551
CID 79294130
CID 79294130
CID 79294199
CID 79294199
CID 79294269
CID 79294269

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).