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

C14H22N4S — CID 79302293

IUPAC3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C1(C)CCCCC1
InChIInChI=1S/C14H22N4S/c1-4-10-11-12(17(3)16-10)18(13(19)15-11)14(2)8-6-5-7-9-14/h4-9H2,1-3H3,(H,15,19)
InChIKeyMCPXSWOHZLQLLW-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.67
Rot. Bonds2

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

3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79302293) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79302293
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C1(C)CCCCC1
InChIInChI=1S/C14H22N4S/c1-4-10-11-12(17(3)16-10)18(13(19)15-11)14(2)8-6-5-7-9-14/h4-9H2,1-3H3,(H,15,19)
InChIKeyMCPXSWOHZLQLLW-UHFFFAOYSA-N
XLogP3.67
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.67
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 3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79302293) is 3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2C1(C)CCCCC1.
What is the InChIKey of 3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is MCPXSWOHZLQLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-4-10-11-12(17(3)16-10)18(13(19)15-11)14(2)8-6-5-7-9-14/h4-9H2,1-3H3,(H,15,19).
What are the key properties of 3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 278.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-6-(1-methylcyclohexyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79302293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).