3,5-dimethyl-4,6-diphenyl-1,3,5-thiadiazinane-2-thione

• ChemBase ID: 179799
• Molecular Formular: C17H18N2S2
• Molecular Mass: 314.46822
• Monoisotopic Mass: 314.09114059
• SMILES: N1(C(SC(=S)N(C1c1ccccc1)C)c1ccccc1)C
• Canonical SMILES: CN1C(SC(=S)N(C1c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C17H18N2S2/c1-18-15(13-9-5-3-6-10-13)19(2)17(20)21-16(18)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
• InChIKey: VWLWUCKZXTYFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4,6-diphenyl-1,3,5-thiadiazinane-2-thione
• IUPAC Traditional name: 3,5-dimethyl-4,6-diphenyl-1,3,5-thiadiazinane-2-thione
• Synonyms: NIP-200

Database IDs

• CAS Number: 16486-28-5
• PubChem SID: 164235709
• PubChem CID: 98963

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2226624
• LogD (pH = 7.4): 5.240406
• Log P: 5.2406373
• Molar Refractivity: 95.161 cm^3
• Polarizability: 37.66582 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Application(s): Antiarteriosclerotic