6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

C16H24N4S — CID 79278823

IUPAC6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C(C)C1CC2CCC1C2
InChIInChI=1S/C16H24N4S/c1-4-13-14-15(19(3)18-13)20(16(21)17-14)9(2)12-8-10-5-6-11(12)7-10/h9-12H,4-8H2,1-3H3,(H,17,21)
InChIKeyMATYDMXXVOFDPA-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.99
Rot. Bonds3

About 6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79278823) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79278823
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C(C)C1CC2CCC1C2
InChIInChI=1S/C16H24N4S/c1-4-13-14-15(19(3)18-13)20(16(21)17-14)9(2)12-8-10-5-6-11(12)7-10/h9-12H,4-8H2,1-3H3,(H,17,21)
InChIKeyMATYDMXXVOFDPA-UHFFFAOYSA-N
XLogP3.99
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.99
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

6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299830
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole
CID 63384054
1-methyl-6-(4-methylpentan-2-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299958
3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302574
3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79280296
3-ethyl-1-methyl-6-(1-pyridin-3-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302146
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81339497
3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98700577
6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302003
6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299961
6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297267
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66101897

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79278823) is 6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2C(C)C1CC2CCC1C2.
What is the InChIKey of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is MATYDMXXVOFDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-4-13-14-15(19(3)18-13)20(16(21)17-14)9(2)12-8-10-5-6-11(12)7-10/h9-12H,4-8H2,1-3H3,(H,17,21).
What are the key properties of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 304.46 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79278823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).