5-[(2-phenylethyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 250520
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: s1c(nnc1NCCc1ccccc1)S
• Canonical SMILES: Sc1nnc(s1)NCCc1ccccc1
• InChI: InChI=1S/C10H11N3S2/c14-10-13-12-9(15-10)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
• InChIKey: CCTQEHDMZKCPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-phenylethyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(2-phenylethyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(2-phenylethyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 91129-85-0
• MDL Number: MFCD03033838
• PubChem SID: 164306430
• PubChem CID: 2916953

CALCULATED PROPERTIES

• Acid pKa: 7.3151665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6895623
• LogD (pH = 7.4): 2.369746
• Log P: 2.6959116
• Molar Refractivity: 67.907 cm^3
• Polarizability: 24.654234 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.407

Product Information

• Purity: 95%