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

• ChemBase ID: 113547
• Molecular Formular: C5H9N3S2
• Molecular Mass: 175.27506
• Monoisotopic Mass: 175.0237893
• SMILES: s1c(nnc1N)SC(C)C
• Canonical SMILES: CC(Sc1nnc(s1)N)C
• InChI: InChI=1S/C5H9N3S2/c1-3(2)9-5-8-7-4(6)10-5/h3H,1-2H3,(H2,6,7)
• InChIKey: QCMMKDSALYWVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30062-47-6
• MDL Number: MFCD00925753
• PubChem SID: 162097940
• PubChem CID: 583932

CALCULATED PROPERTIES

• Acid pKa: 14.482455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4819083
• LogD (pH = 7.4): 1.4819101
• Log P: 1.4819101
• Molar Refractivity: 47.0609 cm^3
• Polarizability: 17.02723 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.446

Product Information

• Purity: 95+%