5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione

C17H17N3O2S — CID 3570730

IUPAC5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-c1nn(CNc2ccc(C)cc2)c(=S)o1
InChIInChI=1S/C17H17N3O2S/c1-12-7-9-13(10-8-12)18-11-20-17(23)22-16(19-20)14-5-3-4-6-15(14)21-2/h3-10,18H,11H2,1-2H3
InChIKeyOYLOQVOELNBTGH-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.26
Rot. Bonds5

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

5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 3570730) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID3570730
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-c1nn(CNc2ccc(C)cc2)c(=S)o1
InChIInChI=1S/C17H17N3O2S/c1-12-7-9-13(10-8-12)18-11-20-17(23)22-16(19-20)14-5-3-4-6-15(14)21-2/h3-10,18H,11H2,1-2H3
InChIKeyOYLOQVOELNBTGH-UHFFFAOYSA-N
XLogP4.26
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.26
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 5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione (CID 3570730) is 5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione is COc1ccccc1-c1nn(CNc2ccc(C)cc2)c(=S)o1.
What is the InChIKey of 5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is OYLOQVOELNBTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-12-7-9-13(10-8-12)18-11-20-17(23)22-16(19-20)14-5-3-4-6-15(14)21-2/h3-10,18H,11H2,1-2H3.
What are the key properties of 5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione?
5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 327.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3570730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).