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

C13H16N2OS — CID 81338069

IUPAC3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(CCn2c(C)c[nH]c2=S)cc1
InChIInChI=1S/C13H16N2OS/c1-10-9-14-13(17)15(10)8-7-11-3-5-12(16-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,14,17)
InChIKeyYXSYYKVXKXXNEC-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.11
Rot. Bonds4

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

3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione (PubChem CID 81338069) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione
PubChem CID81338069
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(CCn2c(C)c[nH]c2=S)cc1
InChIInChI=1S/C13H16N2OS/c1-10-9-14-13(17)15(10)8-7-11-3-5-12(16-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,14,17)
InChIKeyYXSYYKVXKXXNEC-UHFFFAOYSA-N
XLogP3.11
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64572165
1-[2-(4-methoxyphenyl)ethyl]-2-methylindole
CID 65444625
4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90979962
3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4508139
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
3-[2-(4-methoxyphenyl)ethyl]-2-oxo-1H-imidazole-4-carboxylic acid
CID 82485418
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79280211
5-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidin-4-one
CID 66310934
3-[2-(4-methoxyphenyl)ethoxy]-1,5-dimethylpyrazole
CID 75438240
4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one
CID 50951092
4-[2-(4-methoxyphenyl)ethyl]morpholine-2,6-dione
CID 55237705

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione (CID 81338069) is 3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione is COc1ccc(CCn2c(C)c[nH]c2=S)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The InChIKey is YXSYYKVXKXXNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10-9-14-13(17)15(10)8-7-11-3-5-12(16-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,14,17).
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione has a molecular weight of 248.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81338069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).