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

• ChemBase ID: 8917
• Molecular Formular: C9H7BrN2S
• Molecular Mass: 255.13428
• Monoisotopic Mass: 253.95133123
• SMILES: c1c[nH]c(=S)n1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1cc[nH]c1=S
• InChI: InChI=1S/C9H7BrN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13)
• InChIKey: ZKPXIPSWVWPFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-(4-bromophenyl)-3H-imidazole-2-thione
• Synonyms: 1-(4-Bromophenyl)imidazoline-2-thione

Database IDs

• CAS Number: 17452-23-2
• MDL Number: MFCD00060482
• PubChem SID: 160972224
• PubChem CID: 2735605

CALCULATED PROPERTIES

• Acid pKa: 9.868375
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.1723642
• LogD (pH = 7.4): 3.171018
• Log P: 3.1723816
• Molar Refractivity: 60.6326 cm^3
• Polarizability: 23.305325 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-246°C(dec); 244-246(dec.)°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%