5-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 17529
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: c12c(CCN(C1)CCc1nnc(s1)N)cccc2
• Canonical SMILES: Nc1nnc(s1)CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C13H16N4S/c14-13-16-15-12(18-13)6-8-17-7-5-10-3-1-2-4-11(10)9-17/h1-4H,5-9H2,(H2,14,16)
• InChIKey: NTDWZCMAWKRRKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-ethyl]-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD07186499
• PubChem SID: 160980836
• PubChem CID: 3163214

CALCULATED PROPERTIES

• Acid pKa: 14.974696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0566808
• LogD (pH = 7.4): 0.7169166
• Log P: 1.6195536
• Molar Refractivity: 76.0542 cm^3
• Polarizability: 27.81073 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false