2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide

C13H17N3O2S2 — CID 63636716

IUPAC2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
SMILESCCS(=O)(=O)CCn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C13H17N3O2S2/c1-2-20(17,18)8-7-16-11-6-4-3-5-10(11)15-13(16)9-12(14)19/h3-6H,2,7-9H2,1H3,(H2,14,19)
InChIKeyTXAAZDXGXWBEDY-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.30
Rot. Bonds6

About 2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide

2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide (PubChem CID 63636716) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
PubChem CID63636716
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
SMILESCCS(=O)(=O)CCn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C13H17N3O2S2/c1-2-20(17,18)8-7-16-11-6-4-3-5-10(11)15-13(16)9-12(14)19/h3-6H,2,7-9H2,1H3,(H2,14,19)
InChIKeyTXAAZDXGXWBEDY-UHFFFAOYSA-N
XLogP1.30
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
CID 82871902
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
CID 63638778
1-(3-ethylsulfonylpropyl)-2-propylbenzimidazole
CID 116626944
methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate
CID 79621176
1-(2-tert-butylsulfonylethyl)-2-ethylbenzimidazole
CID 103710309
2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
CID 115982441
2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
CID 55244932

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide (CID 63636716) is 2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide is CCS(=O)(=O)CCn1c(CC(N)=S)nc2ccccc21.
What is the InChIKey of 2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide?
The InChIKey is TXAAZDXGXWBEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-2-20(17,18)8-7-16-11-6-4-3-5-10(11)15-13(16)9-12(14)19/h3-6H,2,7-9H2,1H3,(H2,14,19).
What are the key properties of 2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide?
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide has a molecular weight of 311.43 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 63636716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).