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

• ChemBase ID: 10970
• Molecular Formular: C4H7N3S2
• Molecular Mass: 161.24848
• Monoisotopic Mass: 161.00813924
• SMILES: n1c(nsc1N)SCC
• Canonical SMILES: CCSc1nsc(n1)N
• InChI: InChI=1S/C4H7N3S2/c1-2-8-4-6-3(5)9-7-4/h2H2,1H3,(H2,5,6,7)
• InChIKey: QUZMBXKLLAANDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(ethylsulfanyl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-Ethylsulfanyl[1,2,4]thiadiazol-5-ylamine; 3-(ethylthio)-1,2,4-thiadiazol-5-amine

Database IDs

• CAS Number: 6913-14-0
• MDL Number: MFCD00649528
• PubChem SID: 160974277
• PubChem CID: 351619

CALCULATED PROPERTIES

• Acid pKa: 14.141088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7483898
• LogD (pH = 7.4): 1.7484015
• Log P: 1.7484018
• Molar Refractivity: 42.7561 cm^3
• Polarizability: 15.201891 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false