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

C15H18N4S — CID 79305048

IUPAC1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3ccccc3C)c21
InChIInChI=1S/C15H18N4S/c1-4-19-14-13(11(3)17-19)16-15(20)18(14)9-12-8-6-5-7-10(12)2/h5-8H,4,9H2,1-3H3,(H,16,20)
InChIKeyQJSROPXRKGAQRS-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.58
Rot. Bonds3

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

1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305048) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305048
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3ccccc3C)c21
InChIInChI=1S/C15H18N4S/c1-4-19-14-13(11(3)17-19)16-15(20)18(14)9-12-8-6-5-7-10(12)2/h5-8H,4,9H2,1-3H3,(H,16,20)
InChIKeyQJSROPXRKGAQRS-UHFFFAOYSA-N
XLogP3.58
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.58
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-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305048) is 1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(Cc3ccccc3C)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is QJSROPXRKGAQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-4-19-14-13(11(3)17-19)16-15(20)18(14)9-12-8-6-5-7-10(12)2/h5-8H,4,9H2,1-3H3,(H,16,20).
What are the key properties of 1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 286.40 g/mol, XLogP of 3.58, 3 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-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).