1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione

C16H28N4S — CID 79281418

IUPAC1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C(C)(C)CC(C)(C)C
InChIInChI=1S/C16H28N4S/c1-8-9-11-12-13(19(7)18-11)20(14(21)17-12)16(5,6)10-15(2,3)4/h8-10H2,1-7H3,(H,17,21)
InChIKeyAIVKUOZLMCHLJE-UHFFFAOYSA-N
MW308.50 g/mol
LogP4.56
Rot. Bonds4

About 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione

1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79281418) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79281418
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C(C)(C)CC(C)(C)C
InChIInChI=1S/C16H28N4S/c1-8-9-11-12-13(19(7)18-11)20(14(21)17-12)16(5,6)10-15(2,3)4/h8-10H2,1-7H3,(H,17,21)
InChIKeyAIVKUOZLMCHLJE-UHFFFAOYSA-N
XLogP4.56
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79281418) is 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2C(C)(C)CC(C)(C)C.
What is the InChIKey of 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is AIVKUOZLMCHLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-8-9-11-12-13(19(7)18-11)20(14(21)17-12)16(5,6)10-15(2,3)4/h8-10H2,1-7H3,(H,17,21).
What are the key properties of 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 308.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79281418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).