2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide

C14H19N3O2S2 — CID 65096873

IUPAC2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
SMILESCCS(=O)(=O)CCCn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C14H19N3O2S2/c1-2-21(18,19)9-5-8-17-12-7-4-3-6-11(12)16-14(17)10-13(15)20/h3-4,6-7H,2,5,8-10H2,1H3,(H2,15,20)
InChIKeyNDQIZUGEOLCXLK-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.69
Rot. Bonds7

About 2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide

2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide (PubChem CID 65096873) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
PubChem CID65096873
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
SMILESCCS(=O)(=O)CCCn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C14H19N3O2S2/c1-2-21(18,19)9-5-8-17-12-7-4-3-6-11(12)16-14(17)10-13(15)20/h3-4,6-7H,2,5,8-10H2,1H3,(H2,15,20)
InChIKeyNDQIZUGEOLCXLK-UHFFFAOYSA-N
XLogP1.69
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.69
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-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
1-(3-ethylsulfonylpropyl)-2-propylbenzimidazole
CID 116626944
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
CID 63638778
2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
CID 82871902
methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate
CID 79621176
2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
CID 55244932
2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
CID 115982441

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide (CID 65096873) is 2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide is CCS(=O)(=O)CCCn1c(CC(N)=S)nc2ccccc21.
What is the InChIKey of 2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide?
The InChIKey is NDQIZUGEOLCXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-2-21(18,19)9-5-8-17-12-7-4-3-6-11(12)16-14(17)10-13(15)20/h3-4,6-7H,2,5,8-10H2,1H3,(H2,15,20).
What are the key properties of 2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide?
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide has a molecular weight of 325.46 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 65096873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).