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

C14H18N2S — CID 81335561

IUPAC4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCc1cccc(C)c1
InChIInChI=1S/C14H18N2S/c1-3-13-10-15-14(17)16(13)8-7-12-6-4-5-11(2)9-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,17)
InChIKeySQFZUZIEXFRPCW-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.66
Rot. Bonds4

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

4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione (PubChem CID 81335561) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione
PubChem CID81335561
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CCc1cccc(C)c1
InChIInChI=1S/C14H18N2S/c1-3-13-10-15-14(17)16(13)8-7-12-6-4-5-11(2)9-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,17)
InChIKeySQFZUZIEXFRPCW-UHFFFAOYSA-N
XLogP3.66
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.66
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 4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione (CID 81335561) is 4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CCc1cccc(C)c1.
What is the InChIKey of 4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione?
The InChIKey is SQFZUZIEXFRPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-3-13-10-15-14(17)16(13)8-7-12-6-4-5-11(2)9-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,17).
What are the key properties of 4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione?
4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione has a molecular weight of 246.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81335561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).