(pyridin-2-yl)thiourea

• ChemBase ID: 52209
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: N(C(=S)N)c1ccccn1
• Canonical SMILES: NC(=S)Nc1ccccn1
• InChI: InChI=1S/C6H7N3S/c7-6(10)9-5-3-1-2-4-8-5/h1-4H,(H3,7,8,9,10)
• InChIKey: SLUHLANJIVXTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14294-11-2
• EC Number: 000-000-0
• MDL Number: MFCD00041227
• Beilstein Number: 117849
• PubChem SID: 162056972
• PubChem CID: 1490491

CALCULATED PROPERTIES

• Acid pKa: 11.016566
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.142847
• LogD (pH = 7.4): 1.1439506
• Log P: 1.1440654
• Molar Refractivity: 45.7452 cm^3
• Polarizability: 16.977842 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C; 147 - 149°C; 148-150°C
• Partition Coefficient: 0.298
• Hydrophobicity(logP): 0.22

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P330-P501A

Product Information

• Purity: 95%; 95+%; 98%