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

• ChemBase ID: 85026
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: N1=C(SCC1=O)N
• Canonical SMILES: O=C1CSC(=N1)N
• InChI: InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)
• InChIKey: HYMJHROUVPWYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 4(5H)-thiazolone, 2-amino-
• Synonyms: Pseudothiohydantoin; Pseudothiohydantoin; 2-Amino-4,5-dihydro-1,3-thiazol-4-one; 2-aminothiazol-4(5H)-one; 假硫代乙内酰脲

Database IDs

• CAS Number: 556-90-1
• EC Number: 209-145-6
• MDL Number: MFCD00003186
• PubChem SID: 162072142; 24898667
• PubChem CID: 11175

CALCULATED PROPERTIES

• Acid pKa: 5.429032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99732894
• LogD (pH = 7.4): -2.5834336
• Log P: -0.66003937
• Molar Refractivity: 27.5188 cm^3
• Polarizability: 10.620992 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 °C (dec.)(lit.); 249°C

Safety Information

• Storage Warning: Irritant
• RTECS: XJ6276000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H4N2OS

DETAILS

Sigma Aldrich - P55600

Packaging
25 g in poly bottle
5 g in glass bottle