3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione

C14H10BrClN2S — CID 63547662

IUPAC3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1cc(Br)ccc1Cl
InChIInChI=1S/C14H10BrClN2S/c1-8-2-5-12-11(6-8)17-14(19)18(12)13-7-9(15)3-4-10(13)16/h2-7H,1H3,(H,17,19)
InChIKeyKIZAKAIJNWJTLD-UHFFFAOYSA-N
MW353.67 g/mol
LogP5.41
Rot. Bonds1

About 3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione

3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione (PubChem CID 63547662) has the molecular formula C14H10BrClN2S and a molecular weight of 353.67 g/mol. Its IUPAC name is 3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
PubChem CID63547662
Molecular FormulaC14H10BrClN2S
Molecular Weight353.67 g/mol
Exact Mass351.94
IUPAC Name3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1cc(Br)ccc1Cl
InChIInChI=1S/C14H10BrClN2S/c1-8-2-5-12-11(6-8)17-14(19)18(12)13-7-9(15)3-4-10(13)16/h2-7H,1H3,(H,17,19)
InChIKeyKIZAKAIJNWJTLD-UHFFFAOYSA-N
XLogP5.41
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.67
LogP ≤ 55.41
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-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661116
3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione
CID 63547481
6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104727500
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 81288747
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79301383
6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
CID 43660467
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione
CID 82757780
3-(2-fluoro-5-methylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660881
3-(3,5-dichloro-4-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 107575787
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione (CID 63547662) is 3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2-c1cc(Br)ccc1Cl.
What is the InChIKey of 3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is KIZAKAIJNWJTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2S/c1-8-2-5-12-11(6-8)17-14(19)18(12)13-7-9(15)3-4-10(13)16/h2-7H,1H3,(H,17,19).
What are the key properties of 3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione?
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 353.67 g/mol, XLogP of 5.41, 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-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).