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

C11H18N4S — CID 79302003

IUPAC6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C(C)(C)C
InChIInChI=1S/C11H18N4S/c1-6-7-8-9(14(5)13-7)15(10(16)12-8)11(2,3)4/h6H2,1-5H3,(H,12,16)
InChIKeyHWXCDVQVMRIJIE-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.75
Rot. Bonds1

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

6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79302003) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79302003
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C(C)(C)C
InChIInChI=1S/C11H18N4S/c1-6-7-8-9(14(5)13-7)15(10(16)12-8)11(2,3)4/h6H2,1-5H3,(H,12,16)
InChIKeyHWXCDVQVMRIJIE-UHFFFAOYSA-N
XLogP2.75
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.75
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

3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-3-methylbutanamide
CID 106097489
1-methyl-6-(3-methylpentan-3-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106328872
1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79281418
3-ethyl-1-methyl-6-(2-methylsulfanylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299971
3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300042
6-[3-(diethylamino)propyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79301933
3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302293
3-ethyl-6-(3-ethylsulfanylpropyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114248453
6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302142
6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299973
3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79280296
6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299830

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79302003) is 6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2C(C)(C)C.
What is the InChIKey of 6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is HWXCDVQVMRIJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-6-7-8-9(14(5)13-7)15(10(16)12-8)11(2,3)4/h6H2,1-5H3,(H,12,16).
What are the key properties of 6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 238.36 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79302003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).