3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione

C14H15BrN2S — CID 65346814

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Br)cc2n1C1CC2CCC1C2
InChIInChI=1S/C14H15BrN2S/c15-10-3-4-11-13(7-10)17(14(18)16-11)12-6-8-1-2-9(12)5-8/h3-4,7-9,12H,1-2,5-6H2,(H,16,18)
InChIKeyCIHZQYMQNNBDCG-UHFFFAOYSA-N
MW323.26 g/mol
LogP4.82
Rot. Bonds1

About 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione

3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione (PubChem CID 65346814) has the molecular formula C14H15BrN2S and a molecular weight of 323.26 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione
PubChem CID65346814
Molecular FormulaC14H15BrN2S
Molecular Weight323.26 g/mol
Exact Mass322.01
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Br)cc2n1C1CC2CCC1C2
InChIInChI=1S/C14H15BrN2S/c15-10-3-4-11-13(7-10)17(14(18)16-11)12-6-8-1-2-9(12)5-8/h3-4,7-9,12H,1-2,5-6H2,(H,16,18)
InChIKeyCIHZQYMQNNBDCG-UHFFFAOYSA-N
XLogP4.82
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.82
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-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione (CID 65346814) is 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Br)cc2n1C1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione?
The InChIKey is CIHZQYMQNNBDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S/c15-10-3-4-11-13(7-10)17(14(18)16-11)12-6-8-1-2-9(12)5-8/h3-4,7-9,12H,1-2,5-6H2,(H,16,18).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione?
3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione has a molecular weight of 323.26 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-5-bromo-1H-benzimidazole-2-thione is sourced from PubChem (CID 65346814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).