5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37581
• Molecular Formular: C7H13N3S
• Molecular Mass: 171.26322
• Monoisotopic Mass: 171.08301843
• SMILES: s1c(nnc1CC(C)(C)C)N
• Canonical SMILES: CC(Cc1nnc(s1)N)(C)C
• InChI: InChI=1S/C7H13N3S/c1-7(2,3)4-5-9-10-6(8)11-5/h4H2,1-3H3,(H2,8,10)
• InChIKey: VCOZXURUMNAAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 141187-32-8
• MDL Number: MFCD02612284
• PubChem SID: 161000888
• PubChem CID: 4692541

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.021982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4588293
• LogD (pH = 7.4): 1.4588511
• Log P: 1.4588515
• Molar Refractivity: 48.2552 cm^3
• Polarizability: 17.524462 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false