3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione

C11H11BrN2S — CID 107576722

IUPAC3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1cc(Br)cc(-n2c(C)c[nH]c2=S)c1
InChIInChI=1S/C11H11BrN2S/c1-7-3-9(12)5-10(4-7)14-8(2)6-13-11(14)15/h3-6H,1-2H3,(H,13,15)
InChIKeyMAOUBQXNMOYYNA-UHFFFAOYSA-N
MW283.19 g/mol
LogP3.91
Rot. Bonds1

About 3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione

3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 107576722) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione
PubChem CID107576722
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1cc(Br)cc(-n2c(C)c[nH]c2=S)c1
InChIInChI=1S/C11H11BrN2S/c1-7-3-9(12)5-10(4-7)14-8(2)6-13-11(14)15/h3-6H,1-2H3,(H,13,15)
InChIKeyMAOUBQXNMOYYNA-UHFFFAOYSA-N
XLogP3.91
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione
CID 107576712
3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione
CID 81335829
3-(4-bromo-3-chlorophenyl)-4-methyl-1H-imidazole-2-thione
CID 107614792
3-(3-bromo-4-fluorophenyl)-4-methyl-1H-imidazole-2-thione
CID 104780239
3-(3-bromo-5-methylphenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 107584342
6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107584318
3-(3-bromo-5-methylphenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 107584319
3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 107584314
5-acetyl-3-(3-bromo-5-methylphenyl)-1H-pyrimidine-2,4-dione
CID 107580582
4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione
CID 81335681
3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione
CID 116700637
4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81336366

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione (CID 107576722) is 3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione is Cc1cc(Br)cc(-n2c(C)c[nH]c2=S)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is MAOUBQXNMOYYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S/c1-7-3-9(12)5-10(4-7)14-8(2)6-13-11(14)15/h3-6H,1-2H3,(H,13,15).
What are the key properties of 3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione?
3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 283.19 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 107576722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).