1-phenyl-3-(pyridin-3-ylmethyl)thiourea

• ChemBase ID: 252531
• Molecular Formular: C13H13N3S
• Molecular Mass: 243.32742
• Monoisotopic Mass: 243.08301843
• SMILES: C(=S)(Nc1ccccc1)NCc1cnccc1
• Canonical SMILES: S=C(Nc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C13H13N3S/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h1-9H,10H2,(H2,15,16,17)
• InChIKey: QFHALJZCNJGTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(pyridin-3-ylmethyl)thiourea
• IUPAC Traditional name: 1-phenyl-3-(pyridin-3-ylmethyl)thiourea
• Synonyms: N-phenyl-N'-(pyridin-3-ylmethyl)thiourea

Database IDs

• MDL Number: MFCD00088576
• PubChem SID: 164308441
• PubChem CID: 804302

CALCULATED PROPERTIES

• Acid pKa: 9.487124
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.4251423
• LogD (pH = 7.4): 2.4933803
• Log P: 2.497757
• Molar Refractivity: 74.941 cm^3
• Polarizability: 28.441677 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%