[(3-phenylprop-2-en-1-ylidene)amino]thiourea

• ChemBase ID: 74636
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: S=C(N/N=C/C=C/c1ccccc1)N
• Canonical SMILES: NC(=S)N/N=C/C=C/c1ccccc1
• InChI: InChI=1S/C10H11N3S/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-8H,(H3,11,13,14)
• InChIKey: SHUQFXIRXYXNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-phenylprop-2-en-1-ylidene)amino]thiourea
• IUPAC Traditional name: (3-phenylprop-2-en-1-ylidene)aminothiourea
• Synonyms: cinnamaldehyde thiosemicarbazone

Database IDs

• MDL Number: MFCD00170595
• PubChem SID: 162039555
• PubChem CID: 7245310

CALCULATED PROPERTIES

• Acid pKa: 11.724461
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9542787
• LogD (pH = 7.4): 1.9569678
• Log P: 1.9570062
• Molar Refractivity: 63.7251 cm^3
• Polarizability: 23.993254 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true