1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione

C13H14N4S — CID 79305385

IUPAC1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3ccccc3)c21
InChIInChI=1S/C13H14N4S/c1-3-16-12-11(9(2)15-16)14-13(18)17(12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,18)
InChIKeyRGGFOXZTYVDSCD-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.21
Rot. Bonds2

About 1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione

1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305385) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305385
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3ccccc3)c21
InChIInChI=1S/C13H14N4S/c1-3-16-12-11(9(2)15-16)14-13(18)17(12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,18)
InChIKeyRGGFOXZTYVDSCD-UHFFFAOYSA-N
XLogP3.21
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.21
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-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305385) is 1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(-c3ccccc3)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is RGGFOXZTYVDSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-3-16-12-11(9(2)15-16)14-13(18)17(12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,18).
What are the key properties of 1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 258.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).