{[(4-cyanophenyl)methylidene]amino}thiourea

• ChemBase ID: 86526
• Molecular Formular: C9H8N4S
• Molecular Mass: 204.25162
• Monoisotopic Mass: 204.04696728
• SMILES: N#Cc1ccc(cc1)/C=N/NC(=S)N
• Canonical SMILES: N#Cc1ccc(cc1)/C=N/NC(=S)N
• InChI: InChI=1S/C9H8N4S/c10-5-7-1-3-8(4-2-7)6-12-13-9(11)14/h1-4,6H,(H3,11,13,14)
• InChIKey: XQPDUVUNLGKRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4-cyanophenyl)methylidene]amino}thiourea
• IUPAC Traditional name: [(4-cyanophenyl)methylidene]aminothiourea
• Synonyms: 2-(4-cyanobenzylidene)hydrazine-1-carbothioamide

Database IDs

• CAS Number: 22043-24-9
• MDL Number: MFCD00173811
• PubChem SID: 162073642
• PubChem CID: 9562897

CALCULATED PROPERTIES

• Acid pKa: 11.709283
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5212756
• LogD (pH = 7.4): 1.521375
• Log P: 1.5213805
• Molar Refractivity: 59.9542 cm^3
• Polarizability: 22.268238 Å^3
• Polar Surface Area: 74.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true