3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 232146
• Molecular Formular: C11H12N2OS2
• Molecular Mass: 252.35578
• Monoisotopic Mass: 252.03910501
• SMILES: N1(C(=S)SCC1=O)c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CSC(=S)N1c1ccc(cc1)N(C)C
• InChI: InChI=1S/C11H12N2OS2/c1-12(2)8-3-5-9(6-4-8)13-10(14)7-16-11(13)15/h3-6H,7H2,1-2H3
• InChIKey: OAWQCQRGAPYJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 3-(4-Dimethylamino-phenyl)-2-thioxo-thiazolidin-4-one

Database IDs

• CAS Number: 34557-44-3
• MDL Number: MFCD03289764
• PubChem SID: 164288056
• PubChem CID: 1321754

CALCULATED PROPERTIES

• Acid pKa: 17.406647
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5831678
• LogD (pH = 7.4): 2.6015444
• Log P: 2.6017838
• Molar Refractivity: 72.6334 cm^3
• Polarizability: 27.682577 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%