3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione

C19H16N4OS — CID 71575362

IUPAC3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione
SMILESCN(Cn1nc(-c2ccc3ccccc3n2)oc1=S)c1ccccc1
InChIInChI=1S/C19H16N4OS/c1-22(15-8-3-2-4-9-15)13-23-19(25)24-18(21-23)17-12-11-14-7-5-6-10-16(14)20-17/h2-12H,13H2,1H3
InChIKeyAQEIYJWEKUJFNJ-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.51
Rot. Bonds4

About 3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione

3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione (PubChem CID 71575362) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione
PubChem CID71575362
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione
SMILESCN(Cn1nc(-c2ccc3ccccc3n2)oc1=S)c1ccccc1
InChIInChI=1S/C19H16N4OS/c1-22(15-8-3-2-4-9-15)13-23-19(25)24-18(21-23)17-12-11-14-7-5-6-10-16(14)20-17/h2-12H,13H2,1H3
InChIKeyAQEIYJWEKUJFNJ-UHFFFAOYSA-N
XLogP4.51
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
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-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione (CID 71575362) is 3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione is CN(Cn1nc(-c2ccc3ccccc3n2)oc1=S)c1ccccc1.
What is the InChIKey of 3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is AQEIYJWEKUJFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-22(15-8-3-2-4-9-15)13-23-19(25)24-18(21-23)17-12-11-14-7-5-6-10-16(14)20-17/h2-12H,13H2,1H3.
What are the key properties of 3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 348.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-methylanilino)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 71575362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).