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

C13H20N4OS — CID 79299887

IUPAC1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C1CCOCC1
InChIInChI=1S/C13H20N4OS/c1-3-4-10-11-12(16(2)15-10)17(13(19)14-11)9-5-7-18-8-6-9/h9H,3-8H2,1-2H3,(H,14,19)
InChIKeyICEDBEKWJNHNAV-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.74
Rot. Bonds3

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

1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79299887) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79299887
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C1CCOCC1
InChIInChI=1S/C13H20N4OS/c1-3-4-10-11-12(16(2)15-10)17(13(19)14-11)9-5-7-18-8-6-9/h9H,3-8H2,1-2H3,(H,14,19)
InChIKeyICEDBEKWJNHNAV-UHFFFAOYSA-N
XLogP2.74
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79299887) is 1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2C1CCOCC1.
What is the InChIKey of 1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is ICEDBEKWJNHNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-3-4-10-11-12(16(2)15-10)17(13(19)14-11)9-5-7-18-8-6-9/h9H,3-8H2,1-2H3,(H,14,19).
What are the key properties of 1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 280.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79299887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).