5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione

C21H24FN3OS — CID 54549549

IUPAC5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
SMILESFc1ccc(CC2CCN(CCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)cc1
InChIInChI=1S/C21H24FN3OS/c22-17-3-1-15(2-4-17)13-16-7-9-25(10-8-16)11-12-26-18-5-6-19-20(14-18)24-21(27)23-19/h1-6,14,16H,7-13H2,(H2,23,24,27)
InChIKeyZIYAQMMEFGDALL-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.70
Rot. Bonds6

About 5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione

5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 54549549) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is 5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
PubChem CID54549549
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
SMILESFc1ccc(CC2CCN(CCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)cc1
InChIInChI=1S/C21H24FN3OS/c22-17-3-1-15(2-4-17)13-16-7-9-25(10-8-16)11-12-26-18-5-6-19-20(14-18)24-21(27)23-19/h1-6,14,16H,7-13H2,(H2,23,24,27)
InChIKeyZIYAQMMEFGDALL-UHFFFAOYSA-N
XLogP4.70
TPSA44.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
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-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione (CID 54549549) is 5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is Fc1ccc(CC2CCN(CCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)cc1.
What is the InChIKey of 5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is ZIYAQMMEFGDALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS/c22-17-3-1-15(2-4-17)13-16-7-9-25(10-8-16)11-12-26-18-5-6-19-20(14-18)24-21(27)23-19/h1-6,14,16H,7-13H2,(H2,23,24,27).
What are the key properties of 5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione?
5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 385.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 54549549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).