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

C13H22N4OS — CID 79299961

IUPAC6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C(C)COCC
InChIInChI=1S/C13H22N4OS/c1-5-7-10-11-12(16(4)15-10)17(13(19)14-11)9(3)8-18-6-2/h9H,5-8H2,1-4H3,(H,14,19)
InChIKeyARDVADFFQBLQDO-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.98
Rot. Bonds6

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

6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79299961) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79299961
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2C(C)COCC
InChIInChI=1S/C13H22N4OS/c1-5-7-10-11-12(16(4)15-10)17(13(19)14-11)9(3)8-18-6-2/h9H,5-8H2,1-4H3,(H,14,19)
InChIKeyARDVADFFQBLQDO-UHFFFAOYSA-N
XLogP2.98
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.98
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 6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79299961) is 6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2C(C)COCC.
What is the InChIKey of 6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is ARDVADFFQBLQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-5-7-10-11-12(16(4)15-10)17(13(19)14-11)9(3)8-18-6-2/h9H,5-8H2,1-4H3,(H,14,19).
What are the key properties of 6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 282.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79299961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).