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

C15H13BrN2S — CID 107575750

IUPAC3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3ccccc32)cc(C)c1Br
InChIInChI=1S/C15H13BrN2S/c1-9-7-11(8-10(2)14(9)16)18-13-6-4-3-5-12(13)17-15(18)19/h3-8H,1-2H3,(H,17,19)
InChIKeyHIBPPCVLUMMDDP-UHFFFAOYSA-N
MW333.25 g/mol
LogP5.07
Rot. Bonds1

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

3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione (PubChem CID 107575750) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione
PubChem CID107575750
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3ccccc32)cc(C)c1Br
InChIInChI=1S/C15H13BrN2S/c1-9-7-11(8-10(2)14(9)16)18-13-6-4-3-5-12(13)17-15(18)19/h3-8H,1-2H3,(H,17,19)
InChIKeyHIBPPCVLUMMDDP-UHFFFAOYSA-N
XLogP5.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.25
LogP ≤ 55.07
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)-5-methyl-1H-benzimidazole-2-thione
CID 107575757
3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazol-2-one
CID 174749745
3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107575785
3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43806265
3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione
CID 107575784
3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione
CID 82088501
3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 29067670
3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 115378586
5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione
CID 65347276
3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione
CID 107576712
3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione
CID 66251988
3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 63545824

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione (CID 107575750) is 3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione is Cc1cc(-n2c(=S)[nH]c3ccccc32)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is HIBPPCVLUMMDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-9-7-11(8-10(2)14(9)16)18-13-6-4-3-5-12(13)17-15(18)19/h3-8H,1-2H3,(H,17,19).
What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione?
3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 333.25 g/mol, XLogP of 5.07, 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)-1H-benzimidazole-2-thione is sourced from PubChem (CID 107575750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).