4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 24984
• Molecular Formular: C10H8N4S
• Molecular Mass: 216.26232
• Monoisotopic Mass: 216.04696728
• SMILES: c1(c2nc(sc2)N)nc2c([nH]1)cccc2
• Canonical SMILES: Nc1scc(n1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H8N4S/c11-10-14-8(5-15-10)9-12-6-3-1-2-4-7(6)13-9/h1-5H,(H2,11,14)(H,12,13)
• InChIKey: QNFRWSFKMIBEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1H-Benzimidazol-2-yl)-1,3-thiazol-2-amine; 4-(1H-benzo[d]imidazol-2-yl)thiazol-2-amine

Database IDs

• MDL Number: MFCD00454381
• PubChem SID: 160988291
• PubChem CID: 776692

CALCULATED PROPERTIES

• Acid pKa: 10.2582445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1672368
• LogD (pH = 7.4): 2.1834953
• Log P: 2.1842413
• Molar Refractivity: 69.0802 cm^3
• Polarizability: 23.831438 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false