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

C13H20N4S — CID 113467313

IUPAC1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C1CC(C)C1
InChIInChI=1S/C13H20N4S/c1-4-5-10-11-12(16(3)15-10)17(13(18)14-11)9-6-8(2)7-9/h8-9H,4-7H2,1-3H3,(H,14,18)
InChIKeyFJQSDPWPMPOVGG-UHFFFAOYSA-N
MW264.40 g/mol
LogP3.36
Rot. Bonds3

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

1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 113467313) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID113467313
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C1CC(C)C1
InChIInChI=1S/C13H20N4S/c1-4-5-10-11-12(16(3)15-10)17(13(18)14-11)9-6-8(2)7-9/h8-9H,4-7H2,1-3H3,(H,14,18)
InChIKeyFJQSDPWPMPOVGG-UHFFFAOYSA-N
XLogP3.36
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 113467313) is 1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2C1CC(C)C1.
What is the InChIKey of 1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is FJQSDPWPMPOVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-4-5-10-11-12(16(3)15-10)17(13(18)14-11)9-6-8(2)7-9/h8-9H,4-7H2,1-3H3,(H,14,18).
What are the key properties of 1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 264.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 113467313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).