3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione

C14H10BrClN2OS — CID 107613867

IUPAC3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(Br)c(Cl)c3)c2c1
InChIInChI=1S/C14H10BrClN2OS/c1-19-9-3-5-12-13(7-9)18(14(20)17-12)8-2-4-10(15)11(16)6-8/h2-7H,1H3,(H,17,20)
InChIKeyMHIIOGPHDGUKNC-UHFFFAOYSA-N
MW369.67 g/mol
LogP5.11
Rot. Bonds2

About 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione

3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 107613867) has the molecular formula C14H10BrClN2OS and a molecular weight of 369.67 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione
PubChem CID107613867
Molecular FormulaC14H10BrClN2OS
Molecular Weight369.67 g/mol
Exact Mass367.94
IUPAC Name3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(Br)c(Cl)c3)c2c1
InChIInChI=1S/C14H10BrClN2OS/c1-19-9-3-5-12-13(7-9)18(14(20)17-12)8-2-4-10(15)11(16)6-8/h2-7H,1H3,(H,17,20)
InChIKeyMHIIOGPHDGUKNC-UHFFFAOYSA-N
XLogP5.11
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.67
LogP ≤ 55.11
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

3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107613876
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
CID 107613862
3-(4-bromo-3-chlorophenyl)-7-methoxy-1H-benzimidazole-2-thione
CID 107613887
5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione
CID 65346934
3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 82859760
3-(2-chloro-4,6-difluorophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 83074466
3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione
CID 115470149
3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714542
5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione
CID 65347276
3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione
CID 82860890
3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 82801636
6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088419

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione (CID 107613867) is 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione is COc1ccc2[nH]c(=S)n(-c3ccc(Br)c(Cl)c3)c2c1.
What is the InChIKey of 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is MHIIOGPHDGUKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2OS/c1-19-9-3-5-12-13(7-9)18(14(20)17-12)8-2-4-10(15)11(16)6-8/h2-7H,1H3,(H,17,20).
What are the key properties of 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione?
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 369.67 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 107613867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).