1,3-thiazole-2,5-diamine

• ChemBase ID: 803997
• Molecular Formular: C3H5N3S
• Molecular Mass: 115.1569
• Monoisotopic Mass: 115.02041818
• SMILES: s1c(ncc1N)N
• Canonical SMILES: Nc1ncc(s1)N
• InChI: InChI=1S/C3H5N3S/c4-2-1-6-3(5)7-2/h1H,4H2,(H2,5,6)
• InChIKey: ZHMRGFNMPNFNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-2,5-diamine
• IUPAC Traditional name: 1,3-thiazole-2,5-diamine
• Synonyms: THIAZOLE-2,5-DIAMINE

Database IDs

• CAS Number: 95511-80-1

CALCULATED PROPERTIES

• Acid pKa: 19.528973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.68284094
• LogD (pH = 7.4): -0.19047786
• Log P: -0.17556733
• Molar Refractivity: 29.3004 cm^3
• Polarizability: 10.446636 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%