(pyridin-4-yl)thiourea

• ChemBase ID: 76511
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: N(c1ccncc1)C(=S)N
• Canonical SMILES: NC(=S)Nc1ccncc1
• InChI: InChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)
• InChIKey: HLOFIQOOOSRNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-4-yl)thiourea
• IUPAC Traditional name: pyridin-4-ylthiourea
• Synonyms: 1-(Pyridin-4-yl)-2-thiourea; N-(4-Pyridyl)thiourea; N-(4-pyridyl)thiourea; N-pyridin-4-ylthiourea; N-(4-吡啶基)硫脲

Database IDs

• CAS Number: 164670-44-4
• MDL Number: MFCD00068177
• Beilstein Number: 386892
• PubChem SID: 162041415
• PubChem CID: 2737249

CALCULATED PROPERTIES

• Acid pKa: 9.44504
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.13008521
• LogD (pH = 7.4): 0.5350401
• Log P: 0.5496078
• Molar Refractivity: 45.4317 cm^3
• Polarizability: 16.97315 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-184°C
• Partition Coefficient: -0.107

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P301+P310-P330-P501A

Product Information

• Purity: 95+%; 97%; 98%