5-(tert-butylamino)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 251842
• Molecular Formular: C6H11N3S2
• Molecular Mass: 189.30164
• Monoisotopic Mass: 189.03943937
• SMILES: s1c(nnc1S)NC(C)(C)C
• Canonical SMILES: CC(Nc1nnc(s1)S)(C)C
• InChI: InChI=1S/C6H11N3S2/c1-6(2,3)7-4-8-9-5(10)11-4/h1-3H3,(H,7,8)(H,9,10)
• InChIKey: NXNOVKHNGVDGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butylamino)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(tert-butylamino)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(tert-butylamino)-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD07841695
• PubChem SID: 164307752
• PubChem CID: 7131929

CALCULATED PROPERTIES

• Acid pKa: 7.207346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7286168
• LogD (pH = 7.4): 1.3534334
• Log P: 1.7367369
• Molar Refractivity: 52.345 cm^3
• Polarizability: 18.851734 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.787

Product Information

• Purity: 95%