4-[(4-methyl-1,3-thiazol-2-yl)amino]benzene-1-carbothioamide

• ChemBase ID: 266837
• Molecular Formular: C11H11N3S2
• Molecular Mass: 249.35514
• Monoisotopic Mass: 249.03943937
• SMILES: c1(nc(cs1)C)Nc1ccc(C(=S)N)cc1
• Canonical SMILES: NC(=S)c1ccc(cc1)Nc1scc(n1)C
• InChI: InChI=1S/C11H11N3S2/c1-7-6-16-11(13-7)14-9-4-2-8(3-5-9)10(12)15/h2-6H,1H3,(H2,12,15)(H,13,14)
• InChIKey: PYUORRNMXOKVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11135446
• PubChem SID: 164322747
• PubChem CID: 28410851

CALCULATED PROPERTIES

• Acid pKa: 12.818928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.62523
• LogD (pH = 7.4): 2.6280584
• Log P: 2.6280944
• Molar Refractivity: 70.8867 cm^3
• Polarizability: 26.784182 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.893

Product Information

• Purity: 95%