5-(2-propoxyethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 30140
• Molecular Formular: C7H13N3OS
• Molecular Mass: 187.26262
• Monoisotopic Mass: 187.07793305
• SMILES: s1c(nnc1CCOCCC)N
• Canonical SMILES: CCCOCCc1nnc(s1)N
• InChI: InChI=1S/C7H13N3OS/c1-2-4-11-5-3-6-9-10-7(8)12-6/h2-5H2,1H3,(H2,8,10)
• InChIKey: NYONJKZIQKEVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-propoxyethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-propoxyethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Propoxy-ethyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD02032684
• PubChem SID: 160993447
• PubChem CID: 3135539

CALCULATED PROPERTIES

• Acid pKa: 14.910922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66888523
• LogD (pH = 7.4): 0.668902
• Log P: 0.6689022
• Molar Refractivity: 50.429 cm^3
• Polarizability: 18.261225 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false