1-(4-methoxyphenyl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 9415
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1(c(=S)[nH]cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc[nH]c1=S
• InChI: InChI=1S/C10H10N2OS/c1-13-9-4-2-8(3-5-9)12-7-6-11-10(12)14/h2-7H,1H3,(H,11,14)
• InChIKey: LIEBCNQPMNARMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3H-imidazole-2-thione
• Synonyms: 1-(4-Methoxyphenyl)imidazoline-2-thione; 1-(4-Methoxyphenyl)imidazoline-2-thione; 1-(4-甲氧基苯基)咪唑啉-2-硫酮

Database IDs

• CAS Number: 17452-14-1
• MDL Number: MFCD00041376
• Beilstein Number: 155898
• PubChem SID: 160972722
• PubChem CID: 2759656

CALCULATED PROPERTIES

• Acid pKa: 9.868607
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2459404
• LogD (pH = 7.4): 2.2445948
• Log P: 2.2459576
• Molar Refractivity: 59.473 cm^3
• Polarizability: 23.107883 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-211°C; 216-217°C

Safety Information

• Storage Warning: IRRITANT
• Safety Statements: 22-24/25
• TSCA Listed: false; 否

Product Information

• Purity: 98%