4-(naphthalen-2-yl)-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 59599
• Molecular Formular: C14H10N2S
• Molecular Mass: 238.3076
• Monoisotopic Mass: 238.05646933
• SMILES: n1c(=S)[nH]ccc1c1cc2c(cc1)cccc2
• Canonical SMILES: S=c1[nH]ccc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H10N2S/c17-14-15-8-7-13(16-14)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,15,16,17)
• InChIKey: LGLGIYOFLYYPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yl)-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 4-(naphthalen-2-yl)-1H-pyrimidine-2-thione
• Synonyms: 4-(2-Naphthyl)pyrimidine-2(1H)-thione

Database IDs

• MDL Number: MFCD11558233
• PubChem SID: 162064362
• PubChem CID: 7010169

CALCULATED PROPERTIES

• Acid pKa: 9.527825
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8827693
• LogD (pH = 7.4): 3.1378388
• Log P: 3.145795
• Molar Refractivity: 74.2624 cm^3
• Polarizability: 29.67312 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false