6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione

C15H19ClFN3S — CID 66079241

IUPAC6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione
SMILESCC(Cn1c(=S)[nH]c2cc(Cl)c(F)cc21)N1CCCCC1
InChIInChI=1S/C15H19ClFN3S/c1-10(19-5-3-2-4-6-19)9-20-14-8-12(17)11(16)7-13(14)18-15(20)21/h7-8,10H,2-6,9H2,1H3,(H,18,21)
InChIKeyPBFJJVNYOHXMCN-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.37
Rot. Bonds3

About 6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione (PubChem CID 66079241) has the molecular formula C15H19ClFN3S and a molecular weight of 327.86 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione
PubChem CID66079241
Molecular FormulaC15H19ClFN3S
Molecular Weight327.86 g/mol
Exact Mass327.10
IUPAC Name6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione
SMILESCC(Cn1c(=S)[nH]c2cc(Cl)c(F)cc21)N1CCCCC1
InChIInChI=1S/C15H19ClFN3S/c1-10(19-5-3-2-4-6-19)9-20-14-8-12(17)11(16)7-13(14)18-15(20)21/h7-8,10H,2-6,9H2,1H3,(H,18,21)
InChIKeyPBFJJVNYOHXMCN-UHFFFAOYSA-N
XLogP4.37
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106019583
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
6-chloro-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419570
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414243
6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80612912
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 66079218

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione (CID 66079241) is 6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione is CC(Cn1c(=S)[nH]c2cc(Cl)c(F)cc21)N1CCCCC1.
What is the InChIKey of 6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione?
The InChIKey is PBFJJVNYOHXMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3S/c1-10(19-5-3-2-4-6-19)9-20-14-8-12(17)11(16)7-13(14)18-15(20)21/h7-8,10H,2-6,9H2,1H3,(H,18,21).
What are the key properties of 6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione has a molecular weight of 327.86 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66079241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).