2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol

C12H13BrN2S — CID 116879349

IUPAC2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol
SMILESCc1ccc(Br)cc1-c1cnc(CCS)[nH]1
InChIInChI=1S/C12H13BrN2S/c1-8-2-3-9(13)6-10(8)11-7-14-12(15-11)4-5-16/h2-3,6-7,16H,4-5H2,1H3,(H,14,15)
InChIKeyFQPTXSVSOKIOLJ-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.62
Rot. Bonds3

About 2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol

2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol (PubChem CID 116879349) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol
PubChem CID116879349
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol
SMILESCc1ccc(Br)cc1-c1cnc(CCS)[nH]1
InChIInChI=1S/C12H13BrN2S/c1-8-2-3-9(13)6-10(8)11-7-14-12(15-11)4-5-16/h2-3,6-7,16H,4-5H2,1H3,(H,14,15)
InChIKeyFQPTXSVSOKIOLJ-UHFFFAOYSA-N
XLogP3.62
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine
CID 116876977
2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol
CID 116879331
5-(5-bromo-2-methylphenyl)-2-methoxy-1H-imidazole
CID 116883755
3-[[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]methyl]morpholine
CID 116881161
5-(2,5-dimethylphenyl)-2-ethyl-1H-imidazole
CID 163518861
2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116882782
2-[5-(5-tert-butyl-2-methylphenyl)-1H-imidazol-2-yl]-N-methylethanamine
CID 95474591
2-[5-(5-tert-butyl-2-methylphenyl)-1H-imidazol-2-yl]ethanamine
CID 82300135
4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline
CID 116877778
3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propan-1-amine
CID 116876927
2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-2-methylpropanenitrile
CID 116880575
2-(5-naphthalen-1-yl-1H-imidazol-2-yl)ethanethiol
CID 116879370

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol?
The IUPAC name of 2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol (CID 116879349) is 2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol.
What is the SMILES notation for 2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol?
The canonical SMILES for 2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol is Cc1ccc(Br)cc1-c1cnc(CCS)[nH]1.
What is the InChIKey of 2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol?
The InChIKey is FQPTXSVSOKIOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-8-2-3-9(13)6-10(8)11-7-14-12(15-11)4-5-16/h2-3,6-7,16H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol?
2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol has a molecular weight of 297.22 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol is sourced from PubChem (CID 116879349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).