1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione

C13H18N4OS — CID 80720764

IUPAC1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(C3CC4CCC3O4)c21
InChIInChI=1S/C13H18N4OS/c1-3-16-12-11(7(2)15-16)14-13(19)17(12)9-6-8-4-5-10(9)18-8/h8-10H,3-6H2,1-2H3,(H,14,19)
InChIKeyNJMCYMKYPUHULR-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.72
Rot. Bonds2

About 1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione

1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 80720764) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID80720764
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(C3CC4CCC3O4)c21
InChIInChI=1S/C13H18N4OS/c1-3-16-12-11(7(2)15-16)14-13(19)17(12)9-6-8-4-5-10(9)18-8/h8-10H,3-6H2,1-2H3,(H,14,19)
InChIKeyNJMCYMKYPUHULR-UHFFFAOYSA-N
XLogP2.72
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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6-(2-cyclopropylethyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
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6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione
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1-ethyl-3-methyl-6-(thiolan-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 80585829
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1,3-dimethyl-6-(2-methyloxolan-3-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 82727982
5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115322027
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 80720764) is 1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(C3CC4CCC3O4)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is NJMCYMKYPUHULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-16-12-11(7(2)15-16)14-13(19)17(12)9-6-8-4-5-10(9)18-8/h8-10H,3-6H2,1-2H3,(H,14,19).
What are the key properties of 1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 278.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-(7-oxabicyclo[2.2.1]heptan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 80720764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).