[(E)-[2-oxo-1,2-bis(pyridin-2-yl)ethylidene]amino]thiourea

• ChemBase ID: 229055
• Molecular Formular: C13H11N5OS
• Molecular Mass: 285.32434
• Monoisotopic Mass: 285.068431
• SMILES: C(=N\NC(=S)N)(/C(=O)c1ncccc1)\c1ncccc1
• Canonical SMILES: NC(=S)N/N=C(/C(=O)c1ccccn1)\c1ccccn1
• InChI: InChI=1S/C13H11N5OS/c14-13(20)18-17-11(9-5-1-3-7-15-9)12(19)10-6-2-4-8-16-10/h1-8H,(H3,14,18,20)/b17-11+
• InChIKey: ROYMGMZWTFFYMS-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-[2-oxo-1,2-bis(pyridin-2-yl)ethylidene]amino]thiourea
• IUPAC Traditional name: (E)-[2-oxo-1,2-bis(pyridin-2-yl)ethylidene]aminothiourea
• Synonyms: (1E)-1,2-dipyridin-2-ylethane-1,2-dione thiosemicarbazone

Database IDs

• CAS Number: 108922-13-0
• MDL Number: MFCD06654895
• PubChem SID: 164284965
• PubChem CID: 5678389

CALCULATED PROPERTIES

• Acid pKa: 11.473859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.560329
• LogD (pH = 7.4): 1.5606048
• Log P: 1.5606185
• Molar Refractivity: 78.6056 cm^3
• Polarizability: 30.134916 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.679

Product Information

• Purity: 95%