1,3,4-thiadiazole-2,5-diamine

• ChemBase ID: 231521
• Molecular Formular: C2H4N4S
• Molecular Mass: 116.14496
• Monoisotopic Mass: 116.01566715
• SMILES: s1c(nnc1N)N
• Canonical SMILES: Nc1nnc(s1)N
• InChI: InChI=1S/C2H4N4S/c3-1-5-6-2(4)7-1/h(H2,3,5)(H2,4,6)
• InChIKey: DXVLLEIKCNQUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4-thiadiazole-2,5-diamine
• IUPAC Traditional name: 1,3,4-thiadiazole-2,5-diamine
• Synonyms: 1,3,4-Thiadiazole-2,5-diamine; [1,3,4]Thiadiazole-2,5-diamine

Database IDs

• CAS Number: 2937-81-7
• MDL Number: MFCD00043511
• PubChem SID: 164287431
• PubChem CID: 122760

CALCULATED PROPERTIES

• Acid pKa: 16.10648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5410888
• LogD (pH = 7.4): -0.5410604
• Log P: -0.54106
• Molar Refractivity: 29.7366 cm^3
• Polarizability: 9.669591 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -0.459

Product Information

• Purity: 95%; 95+%