3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione

C14H11BrN2S — CID 43806265

IUPAC3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1ccc(Br)cc1-n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C14H11BrN2S/c1-9-6-7-10(15)8-13(9)17-12-5-3-2-4-11(12)16-14(17)18/h2-8H,1H3,(H,16,18)
InChIKeyJBDQFXKHIQTMRT-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.76
Rot. Bonds1

About 3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione

3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 43806265) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID43806265
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1ccc(Br)cc1-n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C14H11BrN2S/c1-9-6-7-10(15)8-13(9)17-12-5-3-2-4-11(12)16-14(17)18/h2-8H,1H3,(H,16,18)
InChIKeyJBDQFXKHIQTMRT-UHFFFAOYSA-N
XLogP4.76
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.76
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-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione
CID 63547481
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 63544951
3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione
CID 107575750
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione
CID 82088501
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104727500
3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661116
6-bromo-3-[2-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 106760210

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione (CID 43806265) is 3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione is Cc1ccc(Br)cc1-n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is JBDQFXKHIQTMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c1-9-6-7-10(15)8-13(9)17-12-5-3-2-4-11(12)16-14(17)18/h2-8H,1H3,(H,16,18).
What are the key properties of 3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione?
3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 319.23 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43806265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).