5-{[4-(propan-2-yl)phenyl]amino}-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 230047
• Molecular Formular: C11H13N3S2
• Molecular Mass: 251.37102
• Monoisotopic Mass: 251.05508943
• SMILES: s1c(nnc1S)Nc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)Nc1nnc(s1)S)C
• InChI: InChI=1S/C11H13N3S2/c1-7(2)8-3-5-9(6-4-8)12-10-13-14-11(15)16-10/h3-7H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: JIXKQGPKUYDYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(propan-2-yl)phenyl]amino}-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(4-isopropylphenyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(4-Isopropyl-phenylamino)-[1,3,4]thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD02724842
• PubChem SID: 164285957
• PubChem CID: 2360869

CALCULATED PROPERTIES

• Acid pKa: 7.066546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.883749
• LogD (pH = 7.4): 3.4296582
• Log P: 3.894934
• Molar Refractivity: 71.0226 cm^3
• Polarizability: 26.490185 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 4.716

Product Information

• Purity: 95%