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

C13H22N4S — CID 79299821

IUPAC1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CC(C)CC
InChIInChI=1S/C13H22N4S/c1-5-7-10-11-12(16(4)15-10)17(13(18)14-11)8-9(3)6-2/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyYWBULBLGUMZLLY-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.43
Rot. Bonds5

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

1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79299821) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79299821
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CC(C)CC
InChIInChI=1S/C13H22N4S/c1-5-7-10-11-12(16(4)15-10)17(13(18)14-11)8-9(3)6-2/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyYWBULBLGUMZLLY-UHFFFAOYSA-N
XLogP3.43
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.43
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

1-methyl-6-(4-methylpentan-2-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299958
3-ethyl-6-(2-ethylhexyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107816899
1-methyl-6-[2-(2-methylpyrazol-3-yl)ethyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 103008275
6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300449
1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299754
1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79280938
6-(2-cyclopentyloxyethyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282826
6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299961
1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 80612588
1-methyl-6-(3-methylpentan-3-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106328872
1-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300517
1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 113467313

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79299821) is 1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2CC(C)CC.
What is the InChIKey of 1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is YWBULBLGUMZLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-5-7-10-11-12(16(4)15-10)17(13(18)14-11)8-9(3)6-2/h9H,5-8H2,1-4H3,(H,14,18).
What are the key properties of 1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 266.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79299821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).