[(phenylmethylidene)amino]thiourea

• ChemBase ID: 86562
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: N(=C\c1ccccc1)/NC(=S)N
• Canonical SMILES: NC(=S)N/N=C/c1ccccc1
• InChI: InChI=1S/C8H9N3S/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)
• InChIKey: UYHCMAZIKNVDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(phenylmethylidene)amino]thiourea
• IUPAC Traditional name: benzaldehyde thiosemicarbazone
• Synonyms: 2-benzylidenehydrazine-1-carbothioamide

Database IDs

• CAS Number: 1627-73-2
• MDL Number: MFCD00084893
• PubChem SID: 162073678
• PubChem CID: 5711036

CALCULATED PROPERTIES

• Acid pKa: 11.709354
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6643193
• LogD (pH = 7.4): 1.665268
• Log P: 1.6652844
• Molar Refractivity: 54.2326 cm^3
• Polarizability: 20.450087 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true