5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione

C15H14BrN3S — CID 82742818

IUPAC5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCCc1cccnc1Cn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C15H14BrN3S/c1-2-10-4-3-7-17-13(10)9-19-14-8-11(16)5-6-12(14)18-15(19)20/h3-8H,2,9H2,1H3,(H,18,20)
InChIKeyKHUPRQWAARHISK-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.47
Rot. Bonds3

About 5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione

5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 82742818) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is 5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
PubChem CID82742818
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Name5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCCc1cccnc1Cn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C15H14BrN3S/c1-2-10-4-3-7-17-13(10)9-19-14-8-11(16)5-6-12(14)18-15(19)20/h3-8H,2,9H2,1H3,(H,18,20)
InChIKeyKHUPRQWAARHISK-UHFFFAOYSA-N
XLogP4.47
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione (CID 82742818) is 5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione is CCc1cccnc1Cn1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is KHUPRQWAARHISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S/c1-2-10-4-3-7-17-13(10)9-19-14-8-11(16)5-6-12(14)18-15(19)20/h3-8H,2,9H2,1H3,(H,18,20).
What are the key properties of 5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione?
5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 348.27 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-ethyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 82742818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).