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

• ChemBase ID: 124718
• Molecular Formular: C6H11N3S2
• Molecular Mass: 189.30164
• Monoisotopic Mass: 189.03943937
• SMILES: n1c(nsc1N)SC(C)(C)C
• Canonical SMILES: Nc1snc(n1)SC(C)(C)C
• InChI: InChI=1S/C6H11N3S2/c1-6(2,3)10-5-8-4(7)11-9-5/h1-3H3,(H2,7,8,9)
• InChIKey: JHPIQRDBHQZJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219071
• PubChem CID: 17186008

CALCULATED PROPERTIES

• Acid pKa: 14.134002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.237987
• LogD (pH = 7.4): 2.2379973
• Log P: 2.2379975
• Molar Refractivity: 51.9115 cm^3
• Polarizability: 18.85659 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true