3-(propan-2-ylsulfanyl)-1,2,4-thiadiazol-5-amine

• ChemBase ID: 117471
• Molecular Formular: C5H9N3S2
• Molecular Mass: 175.27506
• Monoisotopic Mass: 175.0237893
• SMILES: n1c(nsc1N)SC(C)C
• Canonical SMILES: CC(Sc1nsc(n1)N)C
• InChI: InChI=1S/C5H9N3S2/c1-3(2)9-5-7-4(6)10-8-5/h3H,1-2H3,(H2,6,7,8)
• InChIKey: NRXHWKYNXOSKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-ylsulfanyl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(isopropylsulfanyl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(isopropylthio)-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD08692586
• PubChem SID: 162102278
• PubChem CID: 16637271

CALCULATED PROPERTIES

• Acid pKa: 14.137544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0611877
• LogD (pH = 7.4): 2.0611987
• Log P: 2.061199
• Molar Refractivity: 47.2241 cm^3
• Polarizability: 17.027462 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.95

Product Information

• Purity: 95+%