6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione

C13H16FN3S — CID 61221631

IUPAC6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione
SMILESCN1CCCC(n2c(=S)[nH]c3cc(F)ccc32)C1
InChIInChI=1S/C13H16FN3S/c1-16-6-2-3-10(8-16)17-12-5-4-9(14)7-11(12)15-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyGXUQXZSUYFQFSU-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.10
Rot. Bonds1

About 6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione

6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione (PubChem CID 61221631) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione
PubChem CID61221631
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione
SMILESCN1CCCC(n2c(=S)[nH]c3cc(F)ccc32)C1
InChIInChI=1S/C13H16FN3S/c1-16-6-2-3-10(8-16)17-12-5-4-9(14)7-11(12)15-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyGXUQXZSUYFQFSU-UHFFFAOYSA-N
XLogP3.10
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.10
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 6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione (CID 61221631) is 6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione is CN1CCCC(n2c(=S)[nH]c3cc(F)ccc32)C1.
What is the InChIKey of 6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is GXUQXZSUYFQFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-16-6-2-3-10(8-16)17-12-5-4-9(14)7-11(12)15-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,18).
What are the key properties of 6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione?
6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 265.36 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 61221631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).