1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione

C21H34N4S+2 — CID 6980475

IUPAC1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione
SMILESCC1CC[NH+](Cn2c(=S)n(C[NH+]3CCC(C)CC3)c3ccccc32)CC1
InChIInChI=1S/C21H32N4S/c1-17-7-11-22(12-8-17)15-24-19-5-3-4-6-20(19)25(21(24)26)16-23-13-9-18(2)10-14-23/h3-6,17-18H,7-16H2,1-2H3/p+2
InChIKeyCLXCLHDSNCCGRK-UHFFFAOYSA-P
MW374.60 g/mol
LogP1.72
Rot. Bonds4

About 1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione

1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione (PubChem CID 6980475) has the molecular formula C21H34N4S+2 and a molecular weight of 374.60 g/mol. Its IUPAC name is 1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione
PubChem CID6980475
Molecular FormulaC21H34N4S+2
Molecular Weight374.60 g/mol
Exact Mass374.25
IUPAC Name1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione
SMILESCC1CC[NH+](Cn2c(=S)n(C[NH+]3CCC(C)CC3)c3ccccc32)CC1
InChIInChI=1S/C21H32N4S/c1-17-7-11-22(12-8-17)15-24-19-5-3-4-6-20(19)25(21(24)26)16-23-13-9-18(2)10-14-23/h3-6,17-18H,7-16H2,1-2H3/p+2
InChIKeyCLXCLHDSNCCGRK-UHFFFAOYSA-P
XLogP1.72
TPSA18.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione
CID 7911179
4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9193591
1-[(2-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7297807
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 4519184
5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7301237
5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5076331
1-[(2-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 7321439
2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 7480093
1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium
CID 2269003
1-(2-chlorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 2404153
1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 2392944
4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium
CID 2297396

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione?
The IUPAC name of 1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione (CID 6980475) is 1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione.
What is the SMILES notation for 1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione?
The canonical SMILES for 1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione is CC1CC[NH+](Cn2c(=S)n(C[NH+]3CCC(C)CC3)c3ccccc32)CC1.
What is the InChIKey of 1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione?
The InChIKey is CLXCLHDSNCCGRK-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H32N4S/c1-17-7-11-22(12-8-17)15-24-19-5-3-4-6-20(19)25(21(24)26)16-23-13-9-18(2)10-14-23/h3-6,17-18H,7-16H2,1-2H3/p+2.
What are the key properties of 1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione?
1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione has a molecular weight of 374.60 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione is sourced from PubChem (CID 6980475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).