2-amino-5-methyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 60801
• Molecular Formular: C4H6N2OS
• Molecular Mass: 130.16824
• Monoisotopic Mass: 130.02008382
• SMILES: N1=C(SC(C1=O)C)N
• Canonical SMILES: NC1=NC(=O)C(S1)C
• InChI: InChI=1S/C4H6N2OS/c1-2-3(7)6-4(5)8-2/h2H,1H3,(H2,5,6,7)
• InChIKey: KFQICKLJAUSMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-amino-5-methyl-5H-1,3-thiazol-4-one
• Synonyms: 2-imino-5-methyl-1,3-thiazolidin-4-one; 2-Amino-5-methyl-1,3-thiazol-4(5H)-one

Database IDs

• MDL Number: MFCD02140334; MFCD01332593
• PubChem SID: 162026542
• PubChem CID: 221779

CALCULATED PROPERTIES

• Acid pKa: 5.573649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35682598
• LogD (pH = 7.4): -1.9034764
• Log P: -0.09127515
• Molar Refractivity: 32.0127 cm^3
• Polarizability: 12.4434395 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.757

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%