6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione

C13H11BrN2S2 — CID 63546376

IUPAC6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1CCc1ccsc1
InChIInChI=1S/C13H11BrN2S2/c14-10-1-2-12-11(7-10)15-13(17)16(12)5-3-9-4-6-18-8-9/h1-2,4,6-8H,3,5H2,(H,15,17)
InChIKeyGJSPDFVJFITIQH-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.77
Rot. Bonds3

About 6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione

6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 63546376) has the molecular formula C13H11BrN2S2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione
PubChem CID63546376
Molecular FormulaC13H11BrN2S2
Molecular Weight339.28 g/mol
Exact Mass337.95
IUPAC Name6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1CCc1ccsc1
InChIInChI=1S/C13H11BrN2S2/c14-10-1-2-12-11(7-10)15-13(17)16(12)5-3-9-4-6-18-8-9/h1-2,4,6-8H,3,5H2,(H,15,17)
InChIKeyGJSPDFVJFITIQH-UHFFFAOYSA-N
XLogP4.77
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.77
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 6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione (CID 63546376) is 6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1CCc1ccsc1.
What is the InChIKey of 6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is GJSPDFVJFITIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S2/c14-10-1-2-12-11(7-10)15-13(17)16(12)5-3-9-4-6-18-8-9/h1-2,4,6-8H,3,5H2,(H,15,17).
What are the key properties of 6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione?
6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 339.28 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63546376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).