6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione

C16H20IN3S — CID 66081734

IUPAC6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione
SMILESCN1C2CCCC1CC(n1c(=S)[nH]c3cc(I)ccc31)C2
InChIInChI=1S/C16H20IN3S/c1-19-11-3-2-4-12(19)9-13(8-11)20-15-6-5-10(17)7-14(15)18-16(20)21/h5-7,11-13H,2-4,8-9H2,1H3,(H,18,21)
InChIKeyKHVAOVVOPIEBSZ-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.49
Rot. Bonds1

About 6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione

6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 66081734) has the molecular formula C16H20IN3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione
PubChem CID66081734
Molecular FormulaC16H20IN3S
Molecular Weight413.33 g/mol
Exact Mass413.04
IUPAC Name6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione
SMILESCN1C2CCCC1CC(n1c(=S)[nH]c3cc(I)ccc31)C2
InChIInChI=1S/C16H20IN3S/c1-19-11-3-2-4-12(19)9-13(8-11)20-15-6-5-10(17)7-14(15)18-16(20)21/h5-7,11-13H,2-4,8-9H2,1H3,(H,18,21)
InChIKeyKHVAOVVOPIEBSZ-UHFFFAOYSA-N
XLogP4.49
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione (CID 66081734) is 6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione is CN1C2CCCC1CC(n1c(=S)[nH]c3cc(I)ccc31)C2.
What is the InChIKey of 6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is KHVAOVVOPIEBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3S/c1-19-11-3-2-4-12(19)9-13(8-11)20-15-6-5-10(17)7-14(15)18-16(20)21/h5-7,11-13H,2-4,8-9H2,1H3,(H,18,21).
What are the key properties of 6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione?
6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 413.33 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66081734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).