5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 12604
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: c1cccc(c1)/C=C/c1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)/C=C/c1ccccc1
• InChI: InChI=1S/C10H9N3S/c11-10-13-12-9(14-10)7-6-8-4-2-1-3-5-8/h1-7H,(H2,11,13)/b7-6+
• InChIKey: MFAWSDUTTXHYTR-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Styryl-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 1049978-62-2
• MDL Number: MFCD00461404
• PubChem SID: 160975911
• PubChem CID: 5340173

CALCULATED PROPERTIES

• Acid pKa: 14.8525095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.168805
• LogD (pH = 7.4): 2.1688125
• Log P: 2.1688128
• Molar Refractivity: 60.4198 cm^3
• Polarizability: 21.55411 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false