3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione

C10H9BrN2OS — CID 82859389

IUPAC3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1cc(-n2cc[nH]c2=S)ccc1Br
InChIInChI=1S/C10H9BrN2OS/c1-14-9-6-7(2-3-8(9)11)13-5-4-12-10(13)15/h2-6H,1H3,(H,12,15)
InChIKeyJKRBWCKCTUZLFV-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.31
Rot. Bonds2

About 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione

3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione (PubChem CID 82859389) has the molecular formula C10H9BrN2OS and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione
PubChem CID82859389
Molecular FormulaC10H9BrN2OS
Molecular Weight285.17 g/mol
Exact Mass283.96
IUPAC Name3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1cc(-n2cc[nH]c2=S)ccc1Br
InChIInChI=1S/C10H9BrN2OS/c1-14-9-6-7(2-3-8(9)11)13-5-4-12-10(13)15/h2-6H,1H3,(H,12,15)
InChIKeyJKRBWCKCTUZLFV-UHFFFAOYSA-N
XLogP3.31
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 82861054
3-(4-methylphenyl)-1H-imidazole-2-thione;zinc
CID 174450728
1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 82860291
1-(3-bromo-4-methoxyphenyl)-4-(4-bromo-3-methoxyphenyl)piperazine
CID 69476818
3-(4,5-dimethoxy-2-pyridinyl)-1H-imidazole-2-thione
CID 10847477
4-(3,4-dimethoxyphenyl)-1H-pyrazine-2,3-dione
CID 22424261
methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
CID 155977251
1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
3-(3-fluorophenyl)-1H-imidazole-2-thione
CID 2737474
3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 82859760
1-(4-bromo-3-methoxyphenyl)-6-oxopyridine-3-carboxylic acid
CID 82861278
1-(3-bromo-4-methoxyphenyl)indole
CID 175262004

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione (CID 82859389) is 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione is COc1cc(-n2cc[nH]c2=S)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is JKRBWCKCTUZLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS/c1-14-9-6-7(2-3-8(9)11)13-5-4-12-10(13)15/h2-6H,1H3,(H,12,15).
What are the key properties of 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione?
3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 285.17 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 82859389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).