5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione

C15H20BrN3S — CID 114516225

IUPAC5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCN1CCC(CCn2c(=S)[nH]c3ccc(Br)cc32)CC1
InChIInChI=1S/C15H20BrN3S/c1-18-7-4-11(5-8-18)6-9-19-14-10-12(16)2-3-13(14)17-15(19)20/h2-3,10-11H,4-9H2,1H3,(H,17,20)
InChIKeyAPQYTOCHSGOXHI-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.19
Rot. Bonds3

About 5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione

5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 114516225) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is 5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID114516225
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC Name5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCN1CCC(CCn2c(=S)[nH]c3ccc(Br)cc32)CC1
InChIInChI=1S/C15H20BrN3S/c1-18-7-4-11(5-8-18)6-9-19-14-10-12(16)2-3-13(14)17-15(19)20/h2-3,10-11H,4-9H2,1H3,(H,17,20)
InChIKeyAPQYTOCHSGOXHI-UHFFFAOYSA-N
XLogP4.19
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.19
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

3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221
1-[2-(1-methylpiperidin-4-yl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 114516207
3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 63545469
5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione
CID 65346992
5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione
CID 65347295
5-bromo-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 65347273
5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione
CID 114105996
5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 65346910
5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 103008304
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 81040121
6-bromo-3-(2-cyclobutylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113479064

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione (CID 114516225) is 5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione is CN1CCC(CCn2c(=S)[nH]c3ccc(Br)cc32)CC1.
What is the InChIKey of 5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is APQYTOCHSGOXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c1-18-7-4-11(5-8-18)6-9-19-14-10-12(16)2-3-13(14)17-15(19)20/h2-3,10-11H,4-9H2,1H3,(H,17,20).
What are the key properties of 5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione?
5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 354.32 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114516225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).