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

C18H14N4OS — CID 71575241

IUPAC3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccc3ccccc3n2)nn1CNc1ccccc1
InChIInChI=1S/C18H14N4OS/c24-18-22(12-19-14-7-2-1-3-8-14)21-17(23-18)16-11-10-13-6-4-5-9-15(13)20-16/h1-11,19H,12H2
InChIKeyQPWIUOUMTVTDSJ-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.49
Rot. Bonds4

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

3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione (PubChem CID 71575241) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione
PubChem CID71575241
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccc3ccccc3n2)nn1CNc1ccccc1
InChIInChI=1S/C18H14N4OS/c24-18-22(12-19-14-7-2-1-3-8-14)21-17(23-18)16-11-10-13-6-4-5-9-15(13)20-16/h1-11,19H,12H2
InChIKeyQPWIUOUMTVTDSJ-UHFFFAOYSA-N
XLogP4.49
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
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-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione (CID 71575241) is 3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccc3ccccc3n2)nn1CNc1ccccc1.
What is the InChIKey of 3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is QPWIUOUMTVTDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c24-18-22(12-19-14-7-2-1-3-8-14)21-17(23-18)16-11-10-13-6-4-5-9-15(13)20-16/h1-11,19H,12H2.
What are the key properties of 3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 334.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 71575241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).