3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione

C17H17N3OS — CID 816364

IUPAC3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(NCn2nc(-c3ccccc3)oc2=S)c(C)c1
InChIInChI=1S/C17H17N3OS/c1-12-8-9-15(13(2)10-12)18-11-20-17(22)21-16(19-20)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3
InChIKeyBYJSASYGQRADLP-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.56
Rot. Bonds4

About 3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione

3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 816364) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID816364
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(NCn2nc(-c3ccccc3)oc2=S)c(C)c1
InChIInChI=1S/C17H17N3OS/c1-12-8-9-15(13(2)10-12)18-11-20-17(22)21-16(19-20)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3
InChIKeyBYJSASYGQRADLP-UHFFFAOYSA-N
XLogP4.56
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (CID 816364) is 3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is Cc1ccc(NCn2nc(-c3ccccc3)oc2=S)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is BYJSASYGQRADLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-8-9-15(13(2)10-12)18-11-20-17(22)21-16(19-20)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3.
What are the key properties of 3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 311.41 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 816364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).