1,3-thiazole-2,4-diamine

• ChemBase ID: 288494
• Molecular Formular: C3H5N3S
• Molecular Mass: 115.1569
• Monoisotopic Mass: 115.02041818
• SMILES: Nc1nc(N)cs1
• Canonical SMILES: Nc1scc(n1)N
• InChI: InChI=1S/C3H5N3S/c4-2-1-7-3(5)6-2/h1H,4H2,(H2,5,6)
• InChIKey: WKXCZMFWXZRMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-2,4-diamine
• IUPAC Traditional name: 1,3-thiazole-2,4-diamine
• Synonyms: Thiazole-2,4-diamine

Database IDs

• CAS Number: 67355-26-4
• MDL Number: MFCD06738274
• PubChem SID: 180674025
• PubChem CID: 118995

CALCULATED PROPERTIES

• Acid pKa: 16.894064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09325
• LogD (pH = 7.4): 0.25044304
• Log P: 0.25289422
• Molar Refractivity: 30.454 cm^3
• Polarizability: 10.433385 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%