4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione

C15H21N3S — CID 115551819

IUPAC4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CC3CCN(C)CC3)c12
InChIInChI=1S/C15H21N3S/c1-11-4-3-5-13-14(11)18(15(19)16-13)10-12-6-8-17(2)9-7-12/h3-5,12H,6-10H2,1-2H3,(H,16,19)
InChIKeyHQSXPZSZQFTQTM-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.35
Rot. Bonds2

About 4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione

4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 115551819) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID115551819
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CC3CCN(C)CC3)c12
InChIInChI=1S/C15H21N3S/c1-11-4-3-5-13-14(11)18(15(19)16-13)10-12-6-8-17(2)9-7-12/h3-5,12H,6-10H2,1-2H3,(H,16,19)
InChIKeyHQSXPZSZQFTQTM-UHFFFAOYSA-N
XLogP3.35
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.35
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

4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208652
4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione
CID 115551886
4-hydroxy-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208678
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099
4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione
CID 115551687
N,N-dimethyl-2-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 113333924
4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione
CID 115551794
5-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138899
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551894
3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione
CID 104763013
4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 115551591
4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106105635

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione (CID 115551819) is 4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(CC3CCN(C)CC3)c12.
What is the InChIKey of 4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is HQSXPZSZQFTQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11-4-3-5-13-14(11)18(15(19)16-13)10-12-6-8-17(2)9-7-12/h3-5,12H,6-10H2,1-2H3,(H,16,19).
What are the key properties of 4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione?
4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 275.42 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).