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

CID 66013324
CID 66013324
CID 66018418
CID 66018418
CID 66018423
CID 66018423
CID 66019943
CID 66019943
CID 79280659
CID 79280659
CID 79294413
CID 79294413
CID 79297405
CID 79297405
CID 79299762
CID 79299762
CID 79300095
CID 79300095
CID 79300171
CID 79300171
CID 79302922
CID 79302922
CID 79302937
CID 79302937

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).