4-(naphthalen-1-yl)pyrimidine-2-thiol

• ChemBase ID: 123150
• Molecular Formular: C14H10N2S
• Molecular Mass: 238.3076
• Monoisotopic Mass: 238.05646933
• SMILES: n1c(c2c3c(ccc2)cccc3)ccnc1S
• Canonical SMILES: Sc1nccc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C14H10N2S/c17-14-15-9-8-13(16-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,15,16,17)
• InChIKey: OUWKLNHPFBIOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-1-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(naphthalen-1-yl)pyrimidine-2-thiol
• Synonyms: 4-(naphthalen-1-yl)pyrimidine-2-thiol

Database IDs

• PubChem SID: 162217503
• PubChem CID: 38999869

CALCULATED PROPERTIES

• Acid pKa: 9.889068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.844254
• LogD (pH = 7.4): 3.8429277
• Log P: 3.8442812
• Molar Refractivity: 71.8925 cm^3
• Polarizability: 30.253613 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true