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

C16H15BrN2S — CID 107575757

IUPAC3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(-c3cc(C)c(Br)c(C)c3)c2c1
InChIInChI=1S/C16H15BrN2S/c1-9-4-5-13-14(6-9)19(16(20)18-13)12-7-10(2)15(17)11(3)8-12/h4-8H,1-3H3,(H,18,20)
InChIKeyGZNDBUYODREJTB-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.38
Rot. Bonds1

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

3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione (PubChem CID 107575757) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione
PubChem CID107575757
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC Name3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(-c3cc(C)c(Br)c(C)c3)c2c1
InChIInChI=1S/C16H15BrN2S/c1-9-4-5-13-14(6-9)19(16(20)18-13)12-7-10(2)15(17)11(3)8-12/h4-8H,1-3H3,(H,18,20)
InChIKeyGZNDBUYODREJTB-UHFFFAOYSA-N
XLogP5.38
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione (CID 107575757) is 3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione is Cc1ccc2[nH]c(=S)n(-c3cc(C)c(Br)c(C)c3)c2c1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is GZNDBUYODREJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c1-9-4-5-13-14(6-9)19(16(20)18-13)12-7-10(2)15(17)11(3)8-12/h4-8H,1-3H3,(H,18,20).
What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione?
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 347.28 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 107575757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).