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

C12H14N4OS — CID 79305449

IUPAC1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3ccco3)c21
InChIInChI=1S/C12H14N4OS/c1-3-16-11-10(8(2)14-16)13-12(18)15(11)7-9-5-4-6-17-9/h4-6H,3,7H2,1-2H3,(H,13,18)
InChIKeyQDCJBHAGWVAUOO-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.87
Rot. Bonds3

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

1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305449) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305449
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3ccco3)c21
InChIInChI=1S/C12H14N4OS/c1-3-16-11-10(8(2)14-16)13-12(18)15(11)7-9-5-4-6-17-9/h4-6H,3,7H2,1-2H3,(H,13,18)
InChIKeyQDCJBHAGWVAUOO-UHFFFAOYSA-N
XLogP2.87
TPSA51.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.87
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-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305449) is 1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(Cc3ccco3)c21.
What is the InChIKey of 1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is QDCJBHAGWVAUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-3-16-11-10(8(2)14-16)13-12(18)15(11)7-9-5-4-6-17-9/h4-6H,3,7H2,1-2H3,(H,13,18).
What are the key properties of 1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 262.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).