4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine

• ChemBase ID: 118265
• Molecular Formular: C6H6N4S2
• Molecular Mass: 198.26864
• Monoisotopic Mass: 198.00338821
• SMILES: c1(c2nc(sc2)N)nc(sc1)N
• Canonical SMILES: Nc1scc(n1)c1csc(n1)N
• InChI: InChI=1S/C6H6N4S2/c7-5-9-3(1-11-5)4-2-12-6(8)10-4/h1-2H,(H2,7,9)(H2,8,10)
• InChIKey: MRFMTBTUKQIBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine
• Synonyms: 4,4'-bi-1,3-thiazole-2,2'-diamine

Database IDs

• CAS Number: 58139-59-6
• MDL Number: MFCD01740587
• PubChem SID: 162089757
• PubChem CID: 42654

CALCULATED PROPERTIES

• Acid pKa: 16.174547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4114896
• LogD (pH = 7.4): 1.4202921
• Log P: 1.4204055
• Molar Refractivity: 49.2144 cm^3
• Polarizability: 19.147978 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.31

Product Information

• Purity: 95+%