5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 38080
• Molecular Formular: C7H13N3S
• Molecular Mass: 171.26322
• Monoisotopic Mass: 171.08301843
• SMILES: s1c(nnc1N)C(CC)(C)C
• Canonical SMILES: CCC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C7H13N3S/c1-4-7(2,3)5-9-10-6(8)11-5/h4H2,1-3H3,(H2,8,10)
• InChIKey: ORIWBDUUQYFUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(1,1-Dimethylpropyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 89881-38-9
• MDL Number: MFCD02612282
• PubChem SID: 161001387
• PubChem CID: 795351

CALCULATED PROPERTIES

• Acid pKa: 14.943654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9707695
• LogD (pH = 7.4): 1.9707855
• Log P: 1.9707857
• Molar Refractivity: 48.307 cm^3
• Polarizability: 17.524725 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false