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

• ChemBase ID: 37586
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: s1c(nnc1CCCc1ccccc1)N
• Canonical SMILES: Nc1nnc(s1)CCCc1ccccc1
• InChI: InChI=1S/C11H13N3S/c12-11-14-13-10(15-11)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,14)
• InChIKey: DNTUIWPRHKUTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02032682
• PubChem SID: 161000893
• PubChem CID: 3695695

CALCULATED PROPERTIES

• Acid pKa: 15.049296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.450134
• LogD (pH = 7.4): 2.4501574
• Log P: 2.4501579
• Molar Refractivity: 63.9275 cm^3
• Polarizability: 23.334063 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false