5-benzyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 10951
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1nc(sc1Cc1ccccc1)N
• Canonical SMILES: Nc1nnc(s1)Cc1ccccc1
• InChI: InChI=1S/C9H9N3S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
• InChIKey: HKTCSEFOSVTSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-benzyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Benzyl[1,3,4]thiadiazol-2-ylamine; 5-benzyl-1,3,4-thiadiazol-2-amine; 5-Benzyl-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 16502-08-2
• MDL Number: MFCD00628647
• PubChem SID: 160974258
• PubChem CID: 754823

CALCULATED PROPERTIES

• Acid pKa: 14.882107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5610055
• LogD (pH = 7.4): 1.5610203
• Log P: 1.5610205
• Molar Refractivity: 54.7255 cm^3
• Polarizability: 19.73212 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.461

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%