6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

C15H24N4S — CID 79305867

IUPAC6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(C3CCCCCCC3)c21
InChIInChI=1S/C15H24N4S/c1-3-18-14-13(11(2)17-18)16-15(20)19(14)12-9-7-5-4-6-8-10-12/h12H,3-10H2,1-2H3,(H,16,20)
InChIKeyJFWHBQDMSBEURE-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.51
Rot. Bonds2

About 6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305867) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is 6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305867
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Name6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(C3CCCCCCC3)c21
InChIInChI=1S/C15H24N4S/c1-3-18-14-13(11(2)17-18)16-15(20)19(14)12-9-7-5-4-6-8-10-12/h12H,3-10H2,1-2H3,(H,16,20)
InChIKeyJFWHBQDMSBEURE-UHFFFAOYSA-N
XLogP4.51
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.51
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-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305867) is 6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(C3CCCCCCC3)c21.
What is the InChIKey of 6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is JFWHBQDMSBEURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S/c1-3-18-14-13(11(2)17-18)16-15(20)19(14)12-9-7-5-4-6-8-10-12/h12H,3-10H2,1-2H3,(H,16,20).
What are the key properties of 6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 292.45 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).