3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzene-1-carbothioamide

• ChemBase ID: 281703
• Molecular Formular: C11H10N2O2S2
• Molecular Mass: 266.3393
• Monoisotopic Mass: 266.01836957
• SMILES: N1(C(=O)SCC1=O)Cc1cc(C(=S)N)ccc1
• Canonical SMILES: NC(=S)c1cccc(c1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C11H10N2O2S2/c12-10(16)8-3-1-2-7(4-8)5-13-9(14)6-17-11(13)15/h1-4H,5-6H2,(H2,12,16)
• InChIKey: MLBJLNQPKMWVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzene-1-carbothioamide
• IUPAC Traditional name: 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzenecarbothioamide
• Synonyms: 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD14705919
• PubChem SID: 180667234
• PubChem CID: 47003469

CALCULATED PROPERTIES

• Acid pKa: 12.536874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4108949
• LogD (pH = 7.4): 1.4108976
• Log P: 1.4108949
• Molar Refractivity: 72.1182 cm^3
• Polarizability: 27.561722 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.231

Product Information

• Purity: 95%