N-[(E)-[1-(pyridin-2-yl)ethylidene]amino]azetidine-1-carbothioamide

• ChemBase ID: 313043
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: c1cccc(n1)/C(=N/NC(=S)N1CCC1)/C
• Canonical SMILES: S=C(N1CCC1)N/N=C(/c1ccccn1)\C
• InChI: InChI=1S/C11H14N4S/c1-9(10-5-2-3-6-12-10)13-14-11(16)15-7-4-8-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)/b13-9+
• InChIKey: XDHBUMNIQRLHGO-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(E)-[1-(pyridin-2-yl)ethylidene]amino]azetidine-1-carbothioamide
• IUPAC Traditional name: N-[(E)-[1-(pyridin-2-yl)ethylidene]amino]azetidine-1-carbothioamide
• Synonyms: NSC319726

Database IDs

• CAS Number: 71555-25-4

CALCULATED PROPERTIES

• Acid pKa: 11.789934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0133921
• LogD (pH = 7.4): 1.014366
• Log P: 1.0143944
• Molar Refractivity: 68.2123 cm^3
• Polarizability: 26.18437 Å^3
• Polar Surface Area: 40.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: p53

Product Information

• Salt Data: Free Base