2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate

C14H19N3O2S — CID 29066144

IUPAC2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate
SMILESC[NH+](C)CCCn1c(SCC(=O)[O-])nc2ccccc21
InChIInChI=1S/C14H19N3O2S/c1-16(2)8-5-9-17-12-7-4-3-6-11(12)15-14(17)20-10-13(18)19/h3-4,6-7H,5,8-10H2,1-2H3,(H,18,19)
InChIKeyJHHKSWRJIXYHPL-UHFFFAOYSA-N
MW293.39 g/mol
LogP-0.59
Rot. Bonds7

About 2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate

2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate (PubChem CID 29066144) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate
PubChem CID29066144
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate
SMILESC[NH+](C)CCCn1c(SCC(=O)[O-])nc2ccccc21
InChIInChI=1S/C14H19N3O2S/c1-16(2)8-5-9-17-12-7-4-3-6-11(12)15-14(17)20-10-13(18)19/h3-4,6-7H,5,8-10H2,1-2H3,(H,18,19)
InChIKeyJHHKSWRJIXYHPL-UHFFFAOYSA-N
XLogP-0.59
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
CID 3686672
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
CID 163332838
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
N-(4-acetamidophenyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774742
N-(ethylcarbamoyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774728
dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 9374163
3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582870
dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374241
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 7582822

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of 2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate (CID 29066144) is 2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for 2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for 2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate is C[NH+](C)CCCn1c(SCC(=O)[O-])nc2ccccc21.
What is the InChIKey of 2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate?
The InChIKey is JHHKSWRJIXYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-16(2)8-5-9-17-12-7-4-3-6-11(12)15-14(17)20-10-13(18)19/h3-4,6-7H,5,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate?
2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate has a molecular weight of 293.39 g/mol, XLogP of -0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylazaniumyl)propyl]benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 29066144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).