3-acetyl-1,3-thiazolidine-2-carbohydrazide

• ChemBase ID: 82743
• Molecular Formular: C6H11N3O2S
• Molecular Mass: 189.23544
• Monoisotopic Mass: 189.05719761
• SMILES: N1(C(C(=O)NN)SCC1)C(=O)C
• Canonical SMILES: NNC(=O)C1SCCN1C(=O)C
• InChI: InChI=1S/C6H11N3O2S/c1-4(10)9-2-3-12-6(9)5(11)8-7/h6H,2-3,7H2,1H3,(H,8,11)
• InChIKey: NTUFGOOFRWCMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-1,3-thiazolidine-2-carbohydrazide
• IUPAC Traditional name: 3-acetyl-1,3-thiazolidine-2-carbohydrazide
• Synonyms: 3-Acetyl-1,3-thiazolane-2-carbohydrazide

Database IDs

• CAS Number: 175203-18-6
• MDL Number: MFCD00068035
• PubChem SID: 162069862
• PubChem CID: 2779033

CALCULATED PROPERTIES

• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.220937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4983872
• LogD (pH = 7.4): -1.4975157
• Log P: -1.4974986
• Molar Refractivity: 46.8608 cm^3
• Polarizability: 18.05467 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%