5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione

C13H16N2S — CID 81335617

IUPAC5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione
SMILESCc1ccc(C(C)n2cc(C)[nH]c2=S)cc1
InChIInChI=1S/C13H16N2S/c1-9-4-6-12(7-5-9)11(3)15-8-10(2)14-13(15)16/h4-8,11H,1-3H3,(H,14,16)
InChIKeyUWCJZOXYAAVCJB-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.77
Rot. Bonds2

About 5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione

5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione (PubChem CID 81335617) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione
PubChem CID81335617
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione
SMILESCc1ccc(C(C)n2cc(C)[nH]c2=S)cc1
InChIInChI=1S/C13H16N2S/c1-9-4-6-12(7-5-9)11(3)15-8-10(2)14-13(15)16/h4-8,11H,1-3H3,(H,14,16)
InChIKeyUWCJZOXYAAVCJB-UHFFFAOYSA-N
XLogP3.77
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione (CID 81335617) is 5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione is Cc1ccc(C(C)n2cc(C)[nH]c2=S)cc1.
What is the InChIKey of 5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione?
The InChIKey is UWCJZOXYAAVCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9-4-6-12(7-5-9)11(3)15-8-10(2)14-13(15)16/h4-8,11H,1-3H3,(H,14,16).
What are the key properties of 5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione?
5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione has a molecular weight of 232.35 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-(4-methylphenyl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81335617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).