3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione

C17H18N2O2S — CID 784629

IUPAC3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione
SMILESCCOc1ccc(OCCn2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C17H18N2O2S/c1-2-20-13-7-9-14(10-8-13)21-12-11-19-16-6-4-3-5-15(16)18-17(19)22/h3-10H,2,11-12H2,1H3,(H,18,22)
InChIKeyDEJLZDONLHIBRB-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.18
Rot. Bonds6

About 3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione

3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione (PubChem CID 784629) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione
PubChem CID784629
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione
SMILESCCOc1ccc(OCCn2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C17H18N2O2S/c1-2-20-13-7-9-14(10-8-13)21-12-11-19-16-6-4-3-5-15(16)18-17(19)22/h3-10H,2,11-12H2,1H3,(H,18,22)
InChIKeyDEJLZDONLHIBRB-UHFFFAOYSA-N
XLogP4.18
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Oxiperomide
CID 68634
3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione
CID 773463
Benzimidazolone scaffold, 15f
CID 23369421
1-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-1H-benzo[d]imidazol-2(3H)-one
CID 23369450
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazole-2-thione
CID 9817774
5-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
CID 9843062
3-(2-phenoxyethyl)-1H-benzimidazole-2-thione
CID 761457
Benzimidazolone scaffold, 15h
CID 42618264
1-[4-(2-Diethylaminoethyloxy)phenyl]-3-(4-isobutoxyphenyl)thiourea
CID 3002005
1,3-Dihydro-1-(2-(2-methylphenoxy)ethyl)-2H-benzimidazole-2-thione
CID 773461
3-[2-(2-fluorophenoxy)ethyl]-1H-benzimidazole-2-thione
CID 790959
1-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
CID 2236694

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione (CID 784629) is 3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione is CCOc1ccc(OCCn2c(=S)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is DEJLZDONLHIBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-20-13-7-9-14(10-8-13)21-12-11-19-16-6-4-3-5-15(16)18-17(19)22/h3-10H,2,11-12H2,1H3,(H,18,22).
What are the key properties of 3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione?
3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 314.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenoxy)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 784629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).