6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione

C14H18BrN3S — CID 62992183

IUPAC6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1CCCN1CCCC1
InChIInChI=1S/C14H18BrN3S/c15-11-4-5-13-12(10-11)16-14(19)18(13)9-3-8-17-6-1-2-7-17/h4-5,10H,1-3,6-9H2,(H,16,19)
InChIKeyZDULOWALSJNZEY-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.95
Rot. Bonds4

About 6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione

6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione (PubChem CID 62992183) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
PubChem CID62992183
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1CCCN1CCCC1
InChIInChI=1S/C14H18BrN3S/c15-11-4-5-13-12(10-11)16-14(19)18(13)9-3-8-17-6-1-2-7-17/h4-5,10H,1-3,6-9H2,(H,16,19)
InChIKeyZDULOWALSJNZEY-UHFFFAOYSA-N
XLogP3.95
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.95
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-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione (CID 62992183) is 6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1CCCN1CCCC1.
What is the InChIKey of 6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione?
The InChIKey is ZDULOWALSJNZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c15-11-4-5-13-12(10-11)16-14(19)18(13)9-3-8-17-6-1-2-7-17/h4-5,10H,1-3,6-9H2,(H,16,19).
What are the key properties of 6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione?
6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione has a molecular weight of 340.29 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62992183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).