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

• ChemBase ID: 17577
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(CCc2ccccc2)nnc(s1)N
• Canonical SMILES: Nc1nnc(s1)CCc1ccccc1
• InChI: InChI=1S/C10H11N3S/c11-10-13-12-9(14-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)
• InChIKey: HSTFNSVDVOLQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Phenethyl-[1,3,4]thiadiazol-2-ylamine; 5-(2-phenylethyl)-1,3,4-thiadiazol-2-amine; 5-phenethyl-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 39181-40-3
• MDL Number: MFCD00469726
• PubChem SID: 160980884
• PubChem CID: 676760

CALCULATED PROPERTIES

• Acid pKa: 15.061876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.005565
• LogD (pH = 7.4): 2.0055888
• Log P: 2.0055892
• Molar Refractivity: 59.3265 cm^3
• Polarizability: 21.495123 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