[(E)-(1-phenylethylidene)amino]thiourea

• ChemBase ID: 265532
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: C(=S)(N/N=C(/c1ccccc1)\C)N
• Canonical SMILES: C/C(=N\NC(=S)N)/c1ccccc1
• InChI: InChI=1S/C9H11N3S/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)/b11-7+
• InChIKey: JMULZUQMMLAALR-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-(1-phenylethylidene)amino]thiourea
• IUPAC Traditional name: (E)-(1-phenylethylidene)aminothiourea
• Synonyms: [(E)-(1-phenylethylidene)amino]thiourea

Database IDs

• MDL Number: MFCD00022152
• PubChem SID: 164321442
• PubChem CID: 5776548

CALCULATED PROPERTIES

• Acid pKa: 11.67461
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5098901
• LogD (pH = 7.4): 1.5104201
• Log P: 1.5104295
• Molar Refractivity: 58.0514 cm^3
• Polarizability: 22.294788 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.401

Product Information

• Purity: 95%