2-N,2-N-bis(propan-2-yl)-1,3,4-thiadiazole-2,5-diamine

• ChemBase ID: 14170
• Molecular Formular: C8H16N4S
• Molecular Mass: 200.30444
• Monoisotopic Mass: 200.10956753
• SMILES: N(c1sc(nn1)N)(C(C)C)C(C)C
• Canonical SMILES: CC(N(c1nnc(s1)N)C(C)C)C
• InChI: InChI=1S/C8H16N4S/c1-5(2)12(6(3)4)8-11-10-7(9)13-8/h5-6H,1-4H3,(H2,9,10)
• InChIKey: NMKUIHQPXZUGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N,2-N-bis(propan-2-yl)-1,3,4-thiadiazole-2,5-diamine
• IUPAC Traditional name: 2-N,2-N-diisopropyl-1,3,4-thiadiazole-2,5-diamine
• Synonyms: 5-Amino-2-diisopropylamino-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD00036052
• PubChem SID: 160977477
• PubChem CID: 765378

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.223316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9426563
• LogD (pH = 7.4): 1.9426755
• Log P: 1.9426758
• Molar Refractivity: 57.7996 cm^3
• Polarizability: 20.585653 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false