5-(4-chlorophenyl)-N-ethyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37109
• Molecular Formular: C10H10ClN3S
• Molecular Mass: 239.7245
• Monoisotopic Mass: 239.02839602
• SMILES: n1c(sc(n1)c1ccc(cc1)Cl)NCC
• Canonical SMILES: CCNc1nnc(s1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClN3S/c1-2-12-10-14-13-9(15-10)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,12,14)
• InChIKey: JNWVVBSLYPYCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-N-ethyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-N-ethyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-Chlorophenyl)-N-ethyl-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01821400
• PubChem SID: 161000416
• PubChem CID: 804900

CALCULATED PROPERTIES

• Acid pKa: 14.460455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.890937
• LogD (pH = 7.4): 2.8909428
• Log P: 2.8909428
• Molar Refractivity: 75.7113 cm^3
• Polarizability: 24.213005 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false