5-[(3-nitropyridin-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 101561
• Molecular Formular: C7H5N5O2S2
• Molecular Mass: 255.2769
• Monoisotopic Mass: 254.98846643
• SMILES: c1(sc(nn1)N)Sc1c([N+](=O)[O-])cccn1
• Canonical SMILES: Nc1nnc(s1)Sc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5N5O2S2/c8-6-10-11-7(16-6)15-5-4(12(13)14)2-1-3-9-5/h1-3H,(H2,8,10)
• InChIKey: FYXLANAMYDYSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-nitropyridin-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(3-nitropyridin-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(3-nitro-2-pyridyl)thio]-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 499771-19-6
• MDL Number: MFCD00120397
• PubChem SID: 162088528
• PubChem CID: 2804939

CALCULATED PROPERTIES

• Acid pKa: 14.170896
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7933837
• LogD (pH = 7.4): 1.7933847
• Log P: 1.7933847
• Molar Refractivity: 63.2016 cm^3
• Polarizability: 22.231436 Å^3
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%