5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione

C12H14BrN3S — CID 65346992

IUPAC5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione
SMILESCN1CCC(n2c(=S)[nH]c3ccc(Br)cc32)C1
InChIInChI=1S/C12H14BrN3S/c1-15-5-4-9(7-15)16-11-6-8(13)2-3-10(11)14-12(16)17/h2-3,6,9H,4-5,7H2,1H3,(H,14,17)
InChIKeyXWUZQPDGXFBMGZ-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.34
Rot. Bonds1

About 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione

5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione (PubChem CID 65346992) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione
PubChem CID65346992
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione
SMILESCN1CCC(n2c(=S)[nH]c3ccc(Br)cc32)C1
InChIInChI=1S/C12H14BrN3S/c1-15-5-4-9(7-15)16-11-6-8(13)2-3-10(11)14-12(16)17/h2-3,6,9H,4-5,7H2,1H3,(H,14,17)
InChIKeyXWUZQPDGXFBMGZ-UHFFFAOYSA-N
XLogP3.34
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.34
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-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione (CID 65346992) is 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione is CN1CCC(n2c(=S)[nH]c3ccc(Br)cc32)C1.
What is the InChIKey of 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is XWUZQPDGXFBMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-15-5-4-9(7-15)16-11-6-8(13)2-3-10(11)14-12(16)17/h2-3,6,9H,4-5,7H2,1H3,(H,14,17).
What are the key properties of 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione?
5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 312.24 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65346992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).