4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione

C16H23N3S — CID 115551794

IUPAC4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione
SMILESCCCN1CCC(n2c(=S)[nH]c3cccc(C)c32)CC1
InChIInChI=1S/C16H23N3S/c1-3-9-18-10-7-13(8-11-18)19-15-12(2)5-4-6-14(15)17-16(19)20/h4-6,13H,3,7-11H2,1-2H3,(H,17,20)
InChIKeyUXOPYOPTBVNNKY-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.05
Rot. Bonds3

About 4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione

4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione (PubChem CID 115551794) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione
PubChem CID115551794
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione
SMILESCCCN1CCC(n2c(=S)[nH]c3cccc(C)c32)CC1
InChIInChI=1S/C16H23N3S/c1-3-9-18-10-7-13(8-11-18)19-15-12(2)5-4-6-14(15)17-16(19)20/h4-6,13H,3,7-11H2,1-2H3,(H,17,20)
InChIKeyUXOPYOPTBVNNKY-UHFFFAOYSA-N
XLogP4.05
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.05
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-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione
CID 115551826
3-(1-ethylpiperidin-4-yl)-4-methyl-1H-benzimidazol-2-one
CID 117208577
4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione
CID 115551886
4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione
CID 115551687
4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115551819
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099
4-methyl-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 22380690
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
CID 43659865
4-(hydroxymethyl)-3-(1-propylpiperidin-4-yl)-1H-imidazole-2-thione
CID 66147813
N-(2,5-dimethylpyrrol-1-yl)-1-propylpiperidin-4-amine
CID 79090139
3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione
CID 115551855
6-chloro-5-methyl-3-(1-propylpiperidin-4-yl)-1H-pyrimidine-2,4-dione
CID 113404539

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione (CID 115551794) is 4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione is CCCN1CCC(n2c(=S)[nH]c3cccc(C)c32)CC1.
What is the InChIKey of 4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione?
The InChIKey is UXOPYOPTBVNNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-3-9-18-10-7-13(8-11-18)19-15-12(2)5-4-6-14(15)17-16(19)20/h4-6,13H,3,7-11H2,1-2H3,(H,17,20).
What are the key properties of 4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione?
4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione has a molecular weight of 289.45 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).