5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione

C15H20N3O2S+ — CID 7832516

IUPAC5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccc(-c2nn(C[NH+]3CCCC3)c(=S)o2)cc1
InChIInChI=1S/C15H19N3O2S/c1-2-19-13-7-5-12(6-8-13)14-16-18(15(21)20-14)11-17-9-3-4-10-17/h5-8H,2-4,9-11H2,1H3/p+1
InChIKeyLEKDRAJNQWUFIA-UHFFFAOYSA-O
MW306.41 g/mol
LogP1.91
Rot. Bonds5

About 5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione

5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 7832516) has the molecular formula C15H20N3O2S+ and a molecular weight of 306.41 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID7832516
Molecular FormulaC15H20N3O2S+
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Name5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccc(-c2nn(C[NH+]3CCCC3)c(=S)o2)cc1
InChIInChI=1S/C15H19N3O2S/c1-2-19-13-7-5-12(6-8-13)14-16-18(15(21)20-14)11-17-9-3-4-10-17/h5-8H,2-4,9-11H2,1H3/p+1
InChIKeyLEKDRAJNQWUFIA-UHFFFAOYSA-O
XLogP1.91
TPSA44.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.91
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

5-(4-ethoxyphenyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9244876
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344
5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 9242071
5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17483373
5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 7385856
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9282579
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
methyl (2R)-4-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233849
1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9282578
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 7832516) is 5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione is CCOc1ccc(-c2nn(C[NH+]3CCCC3)c(=S)o2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is LEKDRAJNQWUFIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N3O2S/c1-2-19-13-7-5-12(6-8-13)14-16-18(15(21)20-14)11-17-9-3-4-10-17/h5-8H,2-4,9-11H2,1H3/p+1.
What are the key properties of 5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 306.41 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 7832516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).