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

• ChemBase ID: 236485
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(scnn1)NCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNc1nncs1
• InChI: InChI=1S/C10H11N3S/c1-2-4-9(5-3-1)6-7-11-10-13-12-8-14-10/h1-5,8H,6-7H2,(H,11,13)
• InChIKey: SYVVCYYVLFHSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD19664340
• PubChem SID: 164292395
• PubChem CID: 64157343

CALCULATED PROPERTIES

• Acid pKa: 13.669997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.918448
• LogD (pH = 7.4): 1.918454
• Log P: 1.9184544
• Molar Refractivity: 60.4239 cm^3
• Polarizability: 21.575438 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.477

Product Information

• Purity: 95%