5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-amine

• ChemBase ID: 118813
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1c(snc1N)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1snc(n1)N)(C)C
• InChI: InChI=1S/C12H15N3S/c1-12(2,3)9-6-4-8(5-7-9)10-14-11(13)15-16-10/h4-7H,1-3H3,(H2,13,15)
• InChIKey: KMTRRQKJAQTEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-amine
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-amine
• Synonyms: 5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-amine

Database IDs

• CAS Number: 1086385-86-5
• MDL Number: MFCD11655562
• PubChem SID: 162098739
• PubChem CID: 46741383

CALCULATED PROPERTIES

• Acid pKa: 14.504673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.752579
• LogD (pH = 7.4): 3.7527292
• Log P: 3.752731
• Molar Refractivity: 79.4936 cm^3
• Polarizability: 25.921997 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.042

Product Information

• Purity: 95+%