(1E)-1-N-(phenylmethylidene)-4-(thiophen-2-yl)-1H-imidazole-1,2-diamine

• ChemBase ID: 249375
• Molecular Formular: C14H12N4S
• Molecular Mass: 268.33688
• Monoisotopic Mass: 268.0782674
• SMILES: c1(nc(n(c1)/N=C/c1ccccc1)N)c1sccc1
• Canonical SMILES: Nc1nc(cn1/N=C/c1ccccc1)c1cccs1
• InChI: InChI=1S/C14H12N4S/c15-14-17-12(13-7-4-8-19-13)10-18(14)16-9-11-5-2-1-3-6-11/h1-10H,(H2,15,17)/b16-9+
• InChIKey: HKWRPQGMJRORIH-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-N-(phenylmethylidene)-4-(thiophen-2-yl)-1H-imidazole-1,2-diamine
• IUPAC Traditional name: (1E)-1-N-(phenylmethylidene)-4-(thiophen-2-yl)imidazole-1,2-diamine
• Synonyms: N~1~-[(1E)-phenylmethylene]-4-thien-2-yl-1H-imidazole-1,2-diamine

Database IDs

• MDL Number: MFCD06655751
• PubChem SID: 164305285
• PubChem CID: 9687046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1477618
• LogD (pH = 7.4): 2.9526465
• Log P: 2.990449
• Molar Refractivity: 79.3504 cm^3
• Polarizability: 30.0451 Å^3
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%