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

C14H20N4S — CID 79299830

IUPAC6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C1CC2CCC1C2
InChIInChI=1S/C14H20N4S/c1-3-10-12-13(17(2)16-10)18(14(19)15-12)11-7-8-4-5-9(11)6-8/h8-9,11H,3-7H2,1-2H3,(H,15,19)
InChIKeyPUOWSXMKLJLRNQ-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.36
Rot. Bonds2

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

6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79299830) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79299830
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C1CC2CCC1C2
InChIInChI=1S/C14H20N4S/c1-3-10-12-13(17(2)16-10)18(14(19)15-12)11-7-8-4-5-9(11)6-8/h8-9,11H,3-7H2,1-2H3,(H,15,19)
InChIKeyPUOWSXMKLJLRNQ-UHFFFAOYSA-N
XLogP3.36
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.36
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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79278823
3-ethyl-6-(1-ethylpiperidin-3-yl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302932
4-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)pyrrolidin-2-one
CID 106185107
1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 113467313
6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302003
1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299887
6-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297267
3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione
CID 114041591
N-cyclopropyl-3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanamide
CID 79401664
1-methyl-6-(oxan-3-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300660
3-ethyl-1-methyl-6-(2-methylsulfanylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299971
3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302070

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79299830) is 6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2C1CC2CCC1C2.
What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is PUOWSXMKLJLRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-3-10-12-13(17(2)16-10)18(14(19)15-12)11-7-8-4-5-9(11)6-8/h8-9,11H,3-7H2,1-2H3,(H,15,19).
What are the key properties of 6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 276.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]heptanyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79299830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).