4-amino-3-(4-methoxyphenyl)-2,3-dihydro-1λ6,2,5-thiadiazole-1,1-dione

• ChemBase ID: 252292
• Molecular Formular: C9H11N3O3S
• Molecular Mass: 241.26694
• Monoisotopic Mass: 241.05211223
• SMILES: S1(=O)(=O)N=C(C(N1)c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)C1NS(=O)(=O)N=C1N
• InChI: InChI=1S/C9H11N3O3S/c1-15-7-4-2-6(3-5-7)8-9(10)12-16(13,14)11-8/h2-5,8,11H,1H3,(H2,10,12)
• InChIKey: UOTYWJUVELGPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(4-methoxyphenyl)-2,3-dihydro-1λ^6,2,5-thiadiazole-1,1-dione
• IUPAC Traditional name: 3-amino-4-(4-methoxyphenyl)-4,5-dihydro-1λ^6,2,5-thiadiazole-1,1-dione
• Synonyms: 4-(4-methoxyphenyl)-4,5-dihydro-1,2,5-thiadiazol-3-amine 1,1-dioxide

Database IDs

• MDL Number: MFCD08444264
• PubChem SID: 164308202
• PubChem CID: 2892852

CALCULATED PROPERTIES

• Acid pKa: 8.560699
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6906107
• LogD (pH = 7.4): -0.71524
• Log P: -0.68120754
• Molar Refractivity: 57.5454 cm^3
• Polarizability: 23.055515 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.67

Product Information

• Purity: 95%