1-phenyl-3-(pyridin-2-yl)thiourea

• ChemBase ID: 52198
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: N(C(=S)Nc1ccccn1)c1ccccc1
• Canonical SMILES: S=C(Nc1ccccn1)Nc1ccccc1
• InChI: InChI=1S/C12H11N3S/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h1-9H,(H2,13,14,15,16)
• InChIKey: JFHXWMRFXORESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(pyridin-2-yl)thiourea
• IUPAC Traditional name: 1-phenyl-3-(pyridin-2-yl)thiourea
• Synonyms: 1-Phenyl-3-(2-pyridyl)-2-thiourea

Database IDs

• CAS Number: 886-60-2
• MDL Number: MFCD00023430
• PubChem SID: 162056961
• PubChem CID: 701009

CALCULATED PROPERTIES

• Acid pKa: 8.332853
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3835716
• LogD (pH = 7.4): 3.3397272
• Log P: 3.38531
• Molar Refractivity: 72.2003 cm^3
• Polarizability: 26.598425 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false