3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one

C18H20N2O2S — CID 26990271

IUPAC3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCCOc1ccc(SCCCn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C18H20N2O2S/c1-2-22-14-8-10-15(11-9-14)23-13-5-12-20-17-7-4-3-6-16(17)19-18(20)21/h3-4,6-11H,2,5,12-13H2,1H3,(H,19,21)
InChIKeyABZPTGXAJRTAAS-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.91
Rot. Bonds7

About 3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 26990271) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID26990271
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCCOc1ccc(SCCCn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C18H20N2O2S/c1-2-22-14-8-10-15(11-9-14)23-13-5-12-20-17-7-4-3-6-16(17)19-18(20)21/h3-4,6-11H,2,5,12-13H2,1H3,(H,19,21)
InChIKeyABZPTGXAJRTAAS-UHFFFAOYSA-N
XLogP3.91
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
CID 61035080
4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde
CID 38898419
3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 106678742
3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 2686063
3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 16505838
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634
N-(4-ethoxyphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195260
3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 66219529
3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one
CID 106938306
3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 166232451
N-[(4-ethoxyphenyl)-phenylmethyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 112841596

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one (CID 26990271) is 3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one is CCOc1ccc(SCCCn2c(=O)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is ABZPTGXAJRTAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-22-14-8-10-15(11-9-14)23-13-5-12-20-17-7-4-3-6-16(17)19-18(20)21/h3-4,6-11H,2,5,12-13H2,1H3,(H,19,21).
What are the key properties of 3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 328.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 26990271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).