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

C12H13BrN2S — CID 107576712

IUPAC3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1cc(-n2c(C)c[nH]c2=S)cc(C)c1Br
InChIInChI=1S/C12H13BrN2S/c1-7-4-10(5-8(2)11(7)13)15-9(3)6-14-12(15)16/h4-6H,1-3H3,(H,14,16)
InChIKeyKJJBOUCGZMFNRX-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.22
Rot. Bonds1

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

3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 107576712) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione
PubChem CID107576712
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1cc(-n2c(C)c[nH]c2=S)cc(C)c1Br
InChIInChI=1S/C12H13BrN2S/c1-7-4-10(5-8(2)11(7)13)15-9(3)6-14-12(15)16/h4-6H,1-3H3,(H,14,16)
InChIKeyKJJBOUCGZMFNRX-UHFFFAOYSA-N
XLogP4.22
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 54.22
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-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione
CID 107576722
3-(3-bromo-4-fluorophenyl)-4-methyl-1H-imidazole-2-thione
CID 104780239
3-(4-bromo-3-chlorophenyl)-4-methyl-1H-imidazole-2-thione
CID 107614792
3-(6-bromonaphthalen-2-yl)-4-methyl-1H-imidazole-2-thione
CID 81335829
4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81336366
3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione
CID 107575750
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione
CID 107575757
3-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-imidazole-2-thione
CID 116700637
3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107575785
3-(2,3-dichlorophenyl)-4-methyl-1H-imidazole-2-thione
CID 81339321
4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione
CID 81335681
3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione
CID 107575784

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione (CID 107576712) is 3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione is Cc1cc(-n2c(C)c[nH]c2=S)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is KJJBOUCGZMFNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-7-4-10(5-8(2)11(7)13)15-9(3)6-14-12(15)16/h4-6H,1-3H3,(H,14,16).
What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione?
3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 297.22 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 107576712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).