N,2,3-triphenyl-2,5-dihydro-1,2,4-thiadiazol-5-imine

• ChemBase ID: 248709
• Molecular Formular: C20H15N3S
• Molecular Mass: 329.4182
• Monoisotopic Mass: 329.0986685
• SMILES: n1c(n(s/c/1=N/c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)/N=c/1\nc(n(s1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H15N3S/c1-4-10-16(11-5-1)19-22-20(21-17-12-6-2-7-13-17)24-23(19)18-14-8-3-9-15-18/h1-15H
• InChIKey: MWKGMZRDURKJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,3-triphenyl-2,5-dihydro-1,2,4-thiadiazol-5-imine
• IUPAC Traditional name: N,2,3-triphenyl-1,2,4-thiadiazol-5-imine
• Synonyms: N,2,3-triphenyl-2,5-dihydro-1,2,4-thiadiazol-5-imine

Database IDs

• PubChem SID: 164304619
• PubChem CID: 2134245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.920025
• LogD (pH = 7.4): 5.9200287
• Log P: 5.9200287
• Molar Refractivity: 112.3644 cm^3
• Polarizability: 38.16289 Å^3
• Polar Surface Area: 27.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.753

Product Information

• Purity: 95%