6-amino-2H,3H-imidazo[2,1-b][1,3]thiazole-5-carbonitrile

• ChemBase ID: 272064
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: n1c2n(c(c1N)C#N)CCS2
• Canonical SMILES: N#Cc1c(N)nc2n1CCS2
• InChI: InChI=1S/C6H6N4S/c7-3-4-5(8)9-6-10(4)1-2-11-6/h1-2,8H2
• InChIKey: MYUVFHRJIRMDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2H,3H-imidazo[2,1-b][1,3]thiazole-5-carbonitrile
• IUPAC Traditional name: 6-amino-2H,3H-imidazo[2,1-b][1,3]thiazole-5-carbonitrile
• Synonyms: 6-amino-2H,3H-imidazo[2,1-b][1,3]thiazole-5-carbonitrile

Database IDs

• MDL Number: MFCD18089491
• PubChem SID: 164327974
• PubChem CID: 13518325

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.50043786
• LogD (pH = 7.4): 0.5013262
• Log P: 0.5013375
• Molar Refractivity: 44.9889 cm^3
• Polarizability: 16.100273 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.125446
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -0.034

Product Information

• Purity: 95%