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

C13H16N4OS — CID 79302574

IUPAC3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C(C)c1ccco1
InChIInChI=1S/C13H16N4OS/c1-4-9-11-12(16(3)15-9)17(13(19)14-11)8(2)10-6-5-7-18-10/h5-8H,4H2,1-3H3,(H,14,19)
InChIKeyAYMNIJHOVYATNS-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.20
Rot. Bonds3

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

3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79302574) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79302574
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C(C)c1ccco1
InChIInChI=1S/C13H16N4OS/c1-4-9-11-12(16(3)15-9)17(13(19)14-11)8(2)10-6-5-7-18-10/h5-8H,4H2,1-3H3,(H,14,19)
InChIKeyAYMNIJHOVYATNS-UHFFFAOYSA-N
XLogP3.20
TPSA51.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.20
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 3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79302574) is 3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2C(C)c1ccco1.
What is the InChIKey of 3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is AYMNIJHOVYATNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-4-9-11-12(16(3)15-9)17(13(19)14-11)8(2)10-6-5-7-18-10/h5-8H,4H2,1-3H3,(H,14,19).
What are the key properties of 3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 276.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[1-(furan-2-yl)ethyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79302574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).