5-[(5-amino-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 229626
• Molecular Formular: C4H4N6S4
• Molecular Mass: 264.37476
• Monoisotopic Mass: 263.93802816
• SMILES: s1c(nnc1N)SSc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)SSc1nnc(s1)N
• InChI: InChI=1S/C4H4N6S4/c5-1-7-9-3(11-1)13-14-4-10-8-2(6)12-4/h(H2,5,7)(H2,6,8)
• InChIKey: SYZMRQPVVFJNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-amino-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(5-amino-1,3,4-thiadiazol-2-yl)disulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(5-amino-1,3,4-thiadiazol-2-yl)dithio]-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 36999-88-9
• MDL Number: MFCD00125891
• PubChem SID: 164285536
• PubChem CID: 216008

CALCULATED PROPERTIES

• Acid pKa: 13.825375
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2029836
• LogD (pH = 7.4): 1.202985
• Log P: 1.2029853
• Molar Refractivity: 60.4166 cm^3
• Polarizability: 22.470673 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.057

Product Information

• Purity: 95%