3-(pyrimidin-2-ylsulfanyl)aniline

• ChemBase ID: 120741
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: c1(Sc2cc(N)ccc2)ncccn1
• Canonical SMILES: Nc1cccc(c1)Sc1ncccn1
• InChI: InChI=1S/C10H9N3S/c11-8-3-1-4-9(7-8)14-10-12-5-2-6-13-10/h1-7H,11H2
• InChIKey: RFWDDPIXCCRMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-ylsulfanyl)aniline
• IUPAC Traditional name: 3-(pyrimidin-2-ylsulfanyl)aniline
• Synonyms: 3-(pyrimidin-2-ylthio)aniline

Database IDs

• PubChem SID: 162215094
• PubChem CID: 56828586

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0849435
• LogD (pH = 7.4): 2.088302
• Log P: 2.088345
• Molar Refractivity: 60.0528 cm^3
• Polarizability: 22.331207 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true