3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione

C15H13N3O2S — CID 135406139

IUPAC3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESOc1ccc(-c2nn(CNc3ccccc3)c(=S)o2)cc1
InChIInChI=1S/C15H13N3O2S/c19-13-8-6-11(7-9-13)14-17-18(15(21)20-14)10-16-12-4-2-1-3-5-12/h1-9,16,19H,10H2
InChIKeyWGSZIUCQMYNCGX-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.65
Rot. Bonds4

About 3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione

3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 135406139) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID135406139
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESOc1ccc(-c2nn(CNc3ccccc3)c(=S)o2)cc1
InChIInChI=1S/C15H13N3O2S/c19-13-8-6-11(7-9-13)14-17-18(15(21)20-14)10-16-12-4-2-1-3-5-12/h1-9,16,19H,10H2
InChIKeyWGSZIUCQMYNCGX-UHFFFAOYSA-N
XLogP3.65
TPSA63.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione (CID 135406139) is 3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione is Oc1ccc(-c2nn(CNc3ccccc3)c(=S)o2)cc1.
What is the InChIKey of 3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is WGSZIUCQMYNCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-13-8-6-11(7-9-13)14-17-18(15(21)20-14)10-16-12-4-2-1-3-5-12/h1-9,16,19H,10H2.
What are the key properties of 3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione?
3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 299.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 135406139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).