5,6-dihydro-2H-1,4-thiazin-3-amine

• ChemBase ID: 53303
• Molecular Formular: C4H8N2S
• Molecular Mass: 116.18472
• Monoisotopic Mass: 116.04081927
• SMILES: C1CN=C(CS1)N
• Canonical SMILES: NC1=NCCSC1
• InChI: InChI=1S/C4H8N2S/c5-4-3-7-2-1-6-4/h1-3H2,(H2,5,6)
• InChIKey: KLCGUDSBFDKXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-2H-1,4-thiazin-3-amine
• IUPAC Traditional name: 5,6-dihydro-2H-1,4-thiazin-3-amine
• Synonyms: 5,6-Dihydro-2H-1,4-thiazin-3-amine; 5,6-Dihydro-2H-[1,4]thiazin-3-ylamine

Database IDs

• CAS Number: 73028-67-8
• MDL Number: MFCD09743309
• PubChem SID: 162058066
• PubChem CID: 11845417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9678137
• LogD (pH = 7.4): -2.830624
• Log P: -0.5544198
• Molar Refractivity: 32.2562 cm^3
• Polarizability: 12.30025 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.316

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%