5-bromo-N,N-diethyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 65428
• Molecular Formular: C6H10BrN3S
• Molecular Mass: 236.1327
• Monoisotopic Mass: 234.97788034
• SMILES: c1(sc(nn1)Br)N(CC)CC
• Canonical SMILES: CCN(c1nnc(s1)Br)CC
• InChI: InChI=1S/C6H10BrN3S/c1-3-10(4-2)6-9-8-5(7)11-6/h3-4H2,1-2H3
• InChIKey: FGYQDBJISVECEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N-diethyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-bromo-N,N-diethyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Bromo-N,N-diethyl-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD20368504
• PubChem SID: 162031167
• PubChem CID: 64624707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3182685
• LogD (pH = 7.4): 2.3182688
• Log P: 2.3182688
• Molar Refractivity: 52.4131 cm^3
• Polarizability: 18.845303 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil not distilled

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%