(5E)-5-(benzylimino)-4-methyl-1,3,4-thiadiazolidine-2-thione

• ChemBase ID: 230376
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: c\1(=N\Cc2ccccc2)/sc(=S)[nH]n1C
• Canonical SMILES: S=c1s/c(=N/Cc2ccccc2)/n([nH]1)C
• InChI: InChI=1S/C10H11N3S2/c1-13-9(15-10(14)12-13)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14)/b11-9+
• InChIKey: OEFRFEJBTZCUGH-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-(benzylimino)-4-methyl-1,3,4-thiadiazolidine-2-thione
• IUPAC Traditional name: (5E)-5-(benzylimino)-4-methyl-1,3,4-thiadiazolidine-2-thione
• Synonyms: 5-Benzylimino-4-methyl-[1,3,4]thiadiazolidine-2-thione

Database IDs

• MDL Number: MFCD03653122
• PubChem SID: 164286286
• PubChem CID: 2376165

CALCULATED PROPERTIES

• Acid pKa: 4.7419353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7073996
• LogD (pH = 7.4): 2.2239323
• Log P: 2.6903555
• Molar Refractivity: 68.7327 cm^3
• Polarizability: 26.513542 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.582

Product Information

• Purity: 95%