6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione

C14H9Br3N2OS — CID 103415519

IUPAC6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1cc(-n2c(=S)[nH]c3cc(Br)ccc32)c(Br)cc1Br
InChIInChI=1S/C14H9Br3N2OS/c1-20-13-6-12(8(16)5-9(13)17)19-11-3-2-7(15)4-10(11)18-14(19)21/h2-6H,1H3,(H,18,21)
InChIKeyZUJXVTYENPDZIZ-UHFFFAOYSA-N
MW493.02 g/mol
LogP5.98
Rot. Bonds2

About 6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione

6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione (PubChem CID 103415519) has the molecular formula C14H9Br3N2OS and a molecular weight of 493.02 g/mol. Its IUPAC name is 6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione
PubChem CID103415519
Molecular FormulaC14H9Br3N2OS
Molecular Weight493.02 g/mol
Exact Mass489.80
IUPAC Name6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1cc(-n2c(=S)[nH]c3cc(Br)ccc32)c(Br)cc1Br
InChIInChI=1S/C14H9Br3N2OS/c1-20-13-6-12(8(16)5-9(13)17)19-11-3-2-7(15)4-10(11)18-14(19)21/h2-6H,1H3,(H,18,21)
InChIKeyZUJXVTYENPDZIZ-UHFFFAOYSA-N
XLogP5.98
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.02
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
CID 43660467
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
6-bromo-3-(5-bromo-2-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086281
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104727500
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
6-bromo-3-[2-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 106760210
7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325664
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 82747308
6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione
CID 63547463

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione (CID 103415519) is 6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione is COc1cc(-n2c(=S)[nH]c3cc(Br)ccc32)c(Br)cc1Br.
What is the InChIKey of 6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione?
The InChIKey is ZUJXVTYENPDZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3N2OS/c1-20-13-6-12(8(16)5-9(13)17)19-11-3-2-7(15)4-10(11)18-14(19)21/h2-6H,1H3,(H,18,21).
What are the key properties of 6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione?
6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione has a molecular weight of 493.02 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 103415519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).