3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione

C14H9BrCl2N2S — CID 107791511

IUPAC3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(-c3ccc(Br)c(Cl)c3Cl)c12
InChIInChI=1S/C14H9BrCl2N2S/c1-7-3-2-4-9-13(7)19(14(20)18-9)10-6-5-8(15)11(16)12(10)17/h2-6H,1H3,(H,18,20)
InChIKeyQOJMHZJTAILYDC-UHFFFAOYSA-N
MW388.12 g/mol
LogP6.07
Rot. Bonds1

About 3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione

3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 107791511) has the molecular formula C14H9BrCl2N2S and a molecular weight of 388.12 g/mol. Its IUPAC name is 3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID107791511
Molecular FormulaC14H9BrCl2N2S
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(-c3ccc(Br)c(Cl)c3Cl)c12
InChIInChI=1S/C14H9BrCl2N2S/c1-7-3-2-4-9-13(7)19(14(20)18-9)10-6-5-8(15)11(16)12(10)17/h2-6H,1H3,(H,18,20)
InChIKeyQOJMHZJTAILYDC-UHFFFAOYSA-N
XLogP6.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.12
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551632
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673
3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551641
4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 115551617
4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 115552025
3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551666
3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551805
3-(3-iodophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 113333916
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551624
3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551695

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione (CID 107791511) is 3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(-c3ccc(Br)c(Cl)c3Cl)c12.
What is the InChIKey of 3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is QOJMHZJTAILYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2S/c1-7-3-2-4-9-13(7)19(14(20)18-9)10-6-5-8(15)11(16)12(10)17/h2-6H,1H3,(H,18,20).
What are the key properties of 3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione?
3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 388.12 g/mol, XLogP of 6.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 107791511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).