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

C15H26N4S — CID 107816899

IUPAC3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCCC(CC)Cn1c(=S)[nH]c2c(CC)nn(C)c21
InChIInChI=1S/C15H26N4S/c1-5-8-9-11(6-2)10-19-14-13(16-15(19)20)12(7-3)17-18(14)4/h11H,5-10H2,1-4H3,(H,16,20)
InChIKeyISJXNMVIZXZNOF-UHFFFAOYSA-N
MW294.47 g/mol
LogP4.21
Rot. Bonds7

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

3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 107816899) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID107816899
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCCC(CC)Cn1c(=S)[nH]c2c(CC)nn(C)c21
InChIInChI=1S/C15H26N4S/c1-5-8-9-11(6-2)10-19-14-13(16-15(19)20)12(7-3)17-18(14)4/h11H,5-10H2,1-4H3,(H,16,20)
InChIKeyISJXNMVIZXZNOF-UHFFFAOYSA-N
XLogP4.21
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299821
3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300042
3-ethyl-1-methyl-6-(2-methylsulfanylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299971
6-[3-(diethylamino)propyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79301933
3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114248453
6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300449
6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
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6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 105419281
6-(2-ethylhexyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-amine
CID 107816990
N-cyclopropyl-4-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanamide
CID 79377062
3-ethyl-1-methyl-6-(pyridin-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 107816899) is 3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCCC(CC)Cn1c(=S)[nH]c2c(CC)nn(C)c21.
What is the InChIKey of 3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is ISJXNMVIZXZNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-5-8-9-11(6-2)10-19-14-13(16-15(19)20)12(7-3)17-18(14)4/h11H,5-10H2,1-4H3,(H,16,20).
What are the key properties of 3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 294.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 107816899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).