3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione

C15H13BrN2S — CID 115551722

IUPAC3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc(Br)cc1-n1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C15H13BrN2S/c1-9-6-7-11(16)8-13(9)18-14-10(2)4-3-5-12(14)17-15(18)19/h3-8H,1-2H3,(H,17,19)
InChIKeyULKHCMXFZXIURH-UHFFFAOYSA-N
MW333.25 g/mol
LogP5.07
Rot. Bonds1

About 3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione

3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551722) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551722
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc(Br)cc1-n1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C15H13BrN2S/c1-9-6-7-11(16)8-13(9)18-14-10(2)4-3-5-12(14)17-15(18)19/h3-8H,1-2H3,(H,17,19)
InChIKeyULKHCMXFZXIURH-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-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43806265
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 107791511
3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551632
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673
3-(4-bromo-2-fluorophenyl)-4-chloro-1H-benzimidazole-2-thione
CID 43660527
3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551666
3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551641
3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551805
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551624
3-(3-iodophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 113333916
3-(4-fluoro-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551891

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione (CID 115551722) is 3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione is Cc1ccc(Br)cc1-n1c(=S)[nH]c2cccc(C)c21.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is ULKHCMXFZXIURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-9-6-7-11(16)8-13(9)18-14-10(2)4-3-5-12(14)17-15(18)19/h3-8H,1-2H3,(H,17,19).
What are the key properties of 3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
3-(5-bromo-2-methylphenyl)-4-methyl-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-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).