3-tert-butyl-1,2,4-thiadiazol-5-amine

• ChemBase ID: 43856
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: n1c(nsc1N)C(C)(C)C
• Canonical SMILES: Nc1snc(n1)C(C)(C)C
• InChI: InChI=1S/C6H11N3S/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3,(H2,7,8,9)
• InChIKey: QKMOPVJLRQVWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-tert-butyl-1,2,4-thiadiazol-5-amine
• Synonyms: 3-tert-butyl-1,2,4-thiadiazol-5-amine; 3-(tert-Butyl)-1,2,4-thiadiazol-5-amine; 5-Amino-3-(tert-butyl)-1,2,4-thiadiazole; 3-(tert-Butyl)-1,2,4-thiadiazol-5-amine

Database IDs

• CAS Number: 13383-44-3
• MDL Number: MFCD09865006
• PubChem SID: 162048619
• PubChem CID: 21688990

CALCULATED PROPERTIES

• Acid pKa: 14.401054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3747685
• LogD (pH = 7.4): 2.3751528
• Log P: 2.3751578
• Molar Refractivity: 43.5802 cm^3
• Polarizability: 15.693279 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.853

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%