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

C17H17N3OS — CID 694207

IUPAC3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(NCn2nc(-c3ccc(C)cc3)oc2=S)cc1
InChIInChI=1S/C17H17N3OS/c1-12-3-7-14(8-4-12)16-19-20(17(22)21-16)11-18-15-9-5-13(2)6-10-15/h3-10,18H,11H2,1-2H3
InChIKeyYWEYNZADPPOMQK-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.56
Rot. Bonds4

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

3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 694207) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID694207
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(NCn2nc(-c3ccc(C)cc3)oc2=S)cc1
InChIInChI=1S/C17H17N3OS/c1-12-3-7-14(8-4-12)16-19-20(17(22)21-16)11-18-15-9-5-13(2)6-10-15/h3-10,18H,11H2,1-2H3
InChIKeyYWEYNZADPPOMQK-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'}

Analyze 3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione (CID 694207) is 3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione is Cc1ccc(NCn2nc(-c3ccc(C)cc3)oc2=S)cc1.
What is the InChIKey of 3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is YWEYNZADPPOMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-3-7-14(8-4-12)16-19-20(17(22)21-16)11-18-15-9-5-13(2)6-10-15/h3-10,18H,11H2,1-2H3.
What are the key properties of 3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione?
3-[(4-methylanilino)methyl]-5-(4-methylphenyl)-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-[(4-methylanilino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 694207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).