5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 93991
• Molecular Formular: C9H8FN3S2
• Molecular Mass: 241.3083232
• Monoisotopic Mass: 241.01436749
• SMILES: s1c(nnc1SCc1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(s1)N
• InChI: InChI=1S/C9H8FN3S2/c10-7-3-1-6(2-4-7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)
• InChIKey: OPAKWVMMTCNRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-Fluoro-benzylsulfanyl)-[1,3,4]thiadiazol-2-ylamine; 2-Amino-5-[(4-fluorobenzyl)sulphanyl]-1,3,4-thiadiazole; 5-[(4-Fluorobenzyl)sulphanyl]-1,3,4-thiadiazol-2-amine; 2-Amino-5-[(4-fluorobenzyl)thio]-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD00111030
• PubChem SID: 162080646
• PubChem CID: 723666

CALCULATED PROPERTIES

• Acid pKa: 14.472951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6794784
• LogD (pH = 7.4): 2.67948
• Log P: 2.67948
• Molar Refractivity: 62.6733 cm^3
• Polarizability: 22.625153 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.938

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%