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

• ChemBase ID: 271948
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(snc1Cc1ccccc1)N
• Canonical SMILES: Nc1snc(n1)Cc1ccccc1
• InChI: InChI=1S/C9H9N3S/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12)
• InChIKey: BDPJUFWVJYJIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-benzyl-1,2,4-thiadiazol-5-amine
• Synonyms: 3-benzyl-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD11574282
• PubChem SID: 164327858
• PubChem CID: 605593

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.4054039
• LogD (pH = 7.4): 2.4057255
• Log P: 2.4057295
• Molar Refractivity: 54.5997 cm^3
• Polarizability: 19.730467 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.390446
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.628

Product Information

• Purity: 95%