(2-cyanophenyl)thiourea

• ChemBase ID: 39779
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: C(=S)(Nc1c(cccc1)C#N)N
• Canonical SMILES: N#Cc1ccccc1NC(=S)N
• InChI: InChI=1S/C8H7N3S/c9-5-6-3-1-2-4-7(6)11-8(10)12/h1-4H,(H3,10,11,12)
• InChIKey: JNKLQFHXYCVOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanophenyl)thiourea
• IUPAC Traditional name: 2-cyanophenylthiourea
• Synonyms: N-(2-Cyanophenyl)thiourea

Database IDs

• MDL Number: MFCD03791138
• PubChem SID: 161003086
• PubChem CID: 2763313

CALCULATED PROPERTIES

• Acid pKa: 7.8759627
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6216435
• LogD (pH = 7.4): 1.5053202
• Log P: 1.6233764
• Molar Refractivity: 53.3102 cm^3
• Polarizability: 19.70791 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 284 °C; 281-284°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%