3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione

C16H15BrN2S — CID 81288747

IUPAC3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCCc1cc(Br)ccc1-n1c(=S)[nH]c2cc(C)ccc21
InChIInChI=1S/C16H15BrN2S/c1-3-11-9-12(17)5-7-14(11)19-15-6-4-10(2)8-13(15)18-16(19)20/h4-9H,3H2,1-2H3,(H,18,20)
InChIKeyRWXJENPFNDQFJA-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.32
Rot. Bonds2

About 3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione

3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione (PubChem CID 81288747) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione
PubChem CID81288747
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC Name3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCCc1cc(Br)ccc1-n1c(=S)[nH]c2cc(C)ccc21
InChIInChI=1S/C16H15BrN2S/c1-3-11-9-12(17)5-7-14(11)19-15-6-4-10(2)8-13(15)18-16(19)20/h4-9H,3H2,1-2H3,(H,18,20)
InChIKeyRWXJENPFNDQFJA-UHFFFAOYSA-N
XLogP5.32
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.32
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-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione (CID 81288747) is 3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione is CCc1cc(Br)ccc1-n1c(=S)[nH]c2cc(C)ccc21.
What is the InChIKey of 3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is RWXJENPFNDQFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c1-3-11-9-12(17)5-7-14(11)19-15-6-4-10(2)8-13(15)18-16(19)20/h4-9H,3H2,1-2H3,(H,18,20).
What are the key properties of 3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione?
3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 347.28 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 81288747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).