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

• ChemBase ID: 37108
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: n1c(sc(n1)c1c(cccc1)C)NCC
• Canonical SMILES: CCNc1nnc(s1)c1ccccc1C
• InChI: InChI=1S/C11H13N3S/c1-3-12-11-14-13-10(15-11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,12,14)
• InChIKey: IAFHEOBZSVBCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01821404
• PubChem SID: 161000415
• PubChem CID: 25220460

CALCULATED PROPERTIES

• Acid pKa: 14.471022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8003137
• LogD (pH = 7.4): 2.8003194
• Log P: 2.8003197
• Molar Refractivity: 75.9477 cm^3
• Polarizability: 24.09145 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