3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione

C16H15BrN2OS — CID 107575784

IUPAC3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cccc2c1[nH]c(=S)n2-c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C16H15BrN2OS/c1-9-7-11(8-10(2)14(9)17)19-12-5-4-6-13(20-3)15(12)18-16(19)21/h4-8H,1-3H3,(H,18,21)
InChIKeyCSDDSICUGHDHJC-UHFFFAOYSA-N
MW363.28 g/mol
LogP5.08
Rot. Bonds2

About 3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione

3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione (PubChem CID 107575784) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione
PubChem CID107575784
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cccc2c1[nH]c(=S)n2-c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C16H15BrN2OS/c1-9-7-11(8-10(2)14(9)17)19-12-5-4-6-13(20-3)15(12)18-16(19)21/h4-8H,1-3H3,(H,18,21)
InChIKeyCSDDSICUGHDHJC-UHFFFAOYSA-N
XLogP5.08
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 55.08
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)-7-methoxy-1H-benzimidazole-2-thione
CID 107613887
3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione
CID 107575750
3-(4-bromo-3,5-dimethylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107575785
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione
CID 107575757
7-fluoro-3-(4-fluoro-3-methylphenyl)-1H-benzimidazole-2-thione
CID 63546579
7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 104836177
3-(3-bromophenyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83005896
3-(2-bromophenyl)-7-methoxy-1H-benzimidazol-2-one
CID 117206866
3-(4-bromo-3,5-dimethylphenyl)-4-methyl-1H-imidazole-2-thione
CID 107576712
5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 83005907
3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508445
7-chloro-3-(3-fluoro-5-methylphenyl)-1H-benzimidazole-2-thione
CID 104836550

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione (CID 107575784) is 3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione is COc1cccc2c1[nH]c(=S)n2-c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione?
The InChIKey is CSDDSICUGHDHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-9-7-11(8-10(2)14(9)17)19-12-5-4-6-13(20-3)15(12)18-16(19)21/h4-8H,1-3H3,(H,18,21).
What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione?
3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione has a molecular weight of 363.28 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenyl)-7-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 107575784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).