5-propyl-2,3-dihydro-1,3-thiazol-2-imine

• ChemBase ID: 288233
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: CCCc1c[nH]c(=N)s1
• Canonical SMILES: CCCc1c[nH]c(=N)s1
• InChI: InChI=1S/C6H10N2S/c1-2-3-5-4-8-6(7)9-5/h4H,2-3H2,1H3,(H2,7,8)
• InChIKey: WURBKTNKFMMSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-2,3-dihydro-1,3-thiazol-2-imine
• IUPAC Traditional name: 5-propyl-3H-1,3-thiazol-2-imine
• Synonyms: 5-Propylthiazol-2-amine

Database IDs

• CAS Number: 39136-61-3
• PubChem SID: 180673764
• PubChem CID: 3282236

CALCULATED PROPERTIES

• Acid pKa: 11.41895
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.56956786
• LogD (pH = 7.4): 0.66475457
• Log P: 1.7356397
• Molar Refractivity: 52.2542 cm^3
• Polarizability: 15.761398 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%