6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

C15H18N4S — CID 79305591

IUPAC6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3cccc(C)c3C)c21
InChIInChI=1S/C15H18N4S/c1-5-18-14-13(11(4)17-18)16-15(20)19(14)12-8-6-7-9(2)10(12)3/h6-8H,5H2,1-4H3,(H,16,20)
InChIKeyTVNAISXHOLINAB-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.83
Rot. Bonds2

About 6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305591) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305591
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3cccc(C)c3C)c21
InChIInChI=1S/C15H18N4S/c1-5-18-14-13(11(4)17-18)16-15(20)19(14)12-8-6-7-9(2)10(12)3/h6-8H,5H2,1-4H3,(H,16,20)
InChIKeyTVNAISXHOLINAB-UHFFFAOYSA-N
XLogP3.83
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305591) is 6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(-c3cccc(C)c3C)c21.
What is the InChIKey of 6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is TVNAISXHOLINAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-5-18-14-13(11(4)17-18)16-15(20)19(14)12-8-6-7-9(2)10(12)3/h6-8H,5H2,1-4H3,(H,16,20).
What are the key properties of 6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 286.40 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).