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

• ChemBase ID: 57686
• Molecular Formular: C6H11N3S2
• Molecular Mass: 189.30164
• Monoisotopic Mass: 189.03943937
• SMILES: s1c(nnc1N)SCCCC
• Canonical SMILES: CCCCSc1nnc(s1)N
• InChI: InChI=1S/C6H11N3S2/c1-2-3-4-10-6-9-8-5(7)11-6/h2-4H2,1H3,(H2,7,8)
• InChIKey: BTZYSJIUOKOHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butylsulfanyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(butylsulfanyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(Butylthio)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD00159800
• PubChem SID: 162062449
• PubChem CID: 583955

CALCULATED PROPERTIES

• Acid pKa: 14.496382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1362023
• LogD (pH = 7.4): 2.136204
• Log P: 2.1362042
• Molar Refractivity: 51.7179 cm^3
• Polarizability: 18.855076 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false