(pyridin-3-yl)thiourea

• ChemBase ID: 52210
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: N(C(=S)N)c1cnccc1
• Canonical SMILES: NC(=S)Nc1cccnc1
• InChI: InChI=1S/C6H7N3S/c7-6(10)9-5-2-1-3-8-4-5/h1-4H,(H3,7,9,10)
• InChIKey: CFOJQUGXHMGMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-3-yl)thiourea
• IUPAC Traditional name: pyridin-3-ylthiourea
• Synonyms: 1-Pyridin-3-ylthiourea; 1-(3-Pyridyl)-2-thiourea; pyridin-3-ylthiourea; N-pyridin-3-ylthiourea; N-(3-Pyridyl)thiourea; 3-吡啶基硫脲

Database IDs

• CAS Number: 30162-37-9
• EC Number: 250-075-0
• MDL Number: MFCD00014635
• Beilstein Number: 472146
• PubChem SID: 162056973
• PubChem CID: 2760515

CALCULATED PROPERTIES

• Acid pKa: 9.4259815
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.51781034
• LogD (pH = 7.4): 0.545318
• Log P: 0.5496078
• Molar Refractivity: 45.4317 cm^3
• Polarizability: 16.974958 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162°C; 159-160°C; 167 - 169°C
• Partition Coefficient: -0.108
• Hydrophobicity(logP): 0.22

Safety Information

• Storage Warning: IRRITANT
• 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: P280H-P301+P310-P305+P351+P338-P330-P501A

Product Information

• Purity: 95%; 95+%; 98%; 98+%