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

• ChemBase ID: 88355
• Molecular Formular: C7H6N2S2
• Molecular Mass: 182.26594
• Monoisotopic Mass: 181.9972402
• SMILES: s1ccc(c1)c1csc(n1)N
• Canonical SMILES: Nc1scc(n1)c1cscc1
• InChI: InChI=1S/C7H6N2S2/c8-7-9-6(4-11-7)5-1-2-10-3-5/h1-4H,(H2,8,9)
• InChIKey: SBOMEHIUYMFKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(thiophen-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(Thien-3-yl)-1,3-thiazol-2-amine; 2-Amino-4-(thien-3-yl)-1,3-thiazole

Database IDs

• PubChem SID: 162104584
• PubChem CID: 13637406

CALCULATED PROPERTIES

• Acid pKa: 16.677567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2865822
• LogD (pH = 7.4): 2.300697
• Log P: 2.3008802
• Molar Refractivity: 47.3101 cm^3
• Polarizability: 18.840883 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon