3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione

C15H17F2N3S — CID 115508275

IUPAC3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESFc1cc(F)c2[nH]c(=S)n(C3CCN4CCCCC34)c2c1
InChIInChI=1S/C15H17F2N3S/c16-9-7-10(17)14-13(8-9)20(15(21)18-14)12-4-6-19-5-2-1-3-11(12)19/h7-8,11-12H,1-6H2,(H,18,21)
InChIKeyJOISTXVSJGENIU-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.78
Rot. Bonds1

About 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione

3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione (PubChem CID 115508275) has the molecular formula C15H17F2N3S and a molecular weight of 309.38 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione
PubChem CID115508275
Molecular FormulaC15H17F2N3S
Molecular Weight309.38 g/mol
Exact Mass309.11
IUPAC Name3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESFc1cc(F)c2[nH]c(=S)n(C3CCN4CCCCC34)c2c1
InChIInChI=1S/C15H17F2N3S/c16-9-7-10(17)14-13(8-9)20(15(21)18-14)12-4-6-19-5-2-1-3-11(12)19/h7-8,11-12H,1-6H2,(H,18,21)
InChIKeyJOISTXVSJGENIU-UHFFFAOYSA-N
XLogP3.78
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.78
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 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione (CID 115508275) is 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione is Fc1cc(F)c2[nH]c(=S)n(C3CCN4CCCCC34)c2c1.
What is the InChIKey of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione?
The InChIKey is JOISTXVSJGENIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3S/c16-9-7-10(17)14-13(8-9)20(15(21)18-14)12-4-6-19-5-2-1-3-11(12)19/h7-8,11-12H,1-6H2,(H,18,21).
What are the key properties of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione?
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione has a molecular weight of 309.38 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5,7-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).