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

• ChemBase ID: 231566
• Molecular Formular: C16H15N3S2
• Molecular Mass: 313.4404
• Monoisotopic Mass: 313.0707395
• SMILES: c\1(=N\Cc2ccccc2)/sc(=S)[nH]n1Cc1ccccc1
• Canonical SMILES: S=c1[nH]n(/c(=N\Cc2ccccc2)/s1)Cc1ccccc1
• InChI: InChI=1S/C16H15N3S2/c20-16-18-19(12-14-9-5-2-6-10-14)15(21-16)17-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,20)/b17-15+
• InChIKey: NNBYRVSNZJVKNF-BMRADRMJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03973230
• PubChem SID: 164287476
• PubChem CID: 2415332

CALCULATED PROPERTIES

• Acid pKa: 5.98914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.524238
• LogD (pH = 7.4): 3.857238
• Log P: 4.5455794
• Molar Refractivity: 93.3453 cm^3
• Polarizability: 36.134373 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.35

Product Information

• Purity: 95%