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

C13H17N3S — CID 55138546

IUPAC3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione
SMILESCN1CCCC(n2c(=S)[nH]c3ccccc32)C1
InChIInChI=1S/C13H17N3S/c1-15-8-4-5-10(9-15)16-12-7-3-2-6-11(12)14-13(16)17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,14,17)
InChIKeyBMMAQTPUVVJUNK-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.97
Rot. Bonds1

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

3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione (PubChem CID 55138546) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione
PubChem CID55138546
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione
SMILESCN1CCCC(n2c(=S)[nH]c3ccccc32)C1
InChIInChI=1S/C13H17N3S/c1-15-8-4-5-10(9-15)16-12-7-3-2-6-11(12)14-13(16)17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,14,17)
InChIKeyBMMAQTPUVVJUNK-UHFFFAOYSA-N
XLogP2.97
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.97
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-fluoro-3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione
CID 61221631
5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazole-2-thione
CID 65346992
6-methyl-3-(1-methylpiperidin-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79293623
4-hydroxy-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
CID 117208718
1-(1-methylpyrrolidin-3-yl)-3H-imidazo[4,5-c]quinoline-2-thione
CID 103964222
6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
CID 117207172
9-(1-methylpiperidin-3-yl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 70323464
4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione
CID 81336351
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444
3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931541
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-(3-ethyl-2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 64914831

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione (CID 55138546) is 3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione is CN1CCCC(n2c(=S)[nH]c3ccccc32)C1.
What is the InChIKey of 3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is BMMAQTPUVVJUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-15-8-4-5-10(9-15)16-12-7-3-2-6-11(12)14-13(16)17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,14,17).
What are the key properties of 3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione?
3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 247.37 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 55138546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).