5-(2-phenylpropyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37591
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: s1c(nnc1CC(c1ccccc1)C)N
• Canonical SMILES: Nc1nnc(s1)CC(c1ccccc1)C
• InChI: InChI=1S/C11H13N3S/c1-8(9-5-3-2-4-6-9)7-10-13-14-11(12)15-10/h2-6,8H,7H2,1H3,(H2,12,14)
• InChIKey: TZDRLIUGQBKIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylpropyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-phenylpropyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Phenylpropyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD06801206
• PubChem SID: 161000898
• PubChem CID: 3135848

CALCULATED PROPERTIES

• Acid pKa: 15.040694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2925854
• LogD (pH = 7.4): 2.292608
• Log P: 2.2926083
• Molar Refractivity: 63.8751 cm^3
• Polarizability: 23.33264 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false