4,6,6-trimethyl-6H-1,3-thiazin-2-amine

• ChemBase ID: 30514
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: C1(=NC(=CC(S1)(C)C)C)N
• Canonical SMILES: NC1=NC(=CC(S1)(C)C)C
• InChI: InChI=1S/C7H12N2S/c1-5-4-7(2,3)10-6(8)9-5/h4H,1-3H3,(H2,8,9)
• InChIKey: SPXILDALAUEEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,6-trimethyl-6H-1,3-thiazin-2-amine
• IUPAC Traditional name: 4,6,6-trimethyl-1,3-thiazin-2-amine
• Synonyms: 4,6,6-Trimethyl-6H-[1,3]thiazin-2-ylamine

Database IDs

• CAS Number: 2953-81-3
• MDL Number: MFCD00625838
• PubChem SID: 160993821
• PubChem CID: 200942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1573805
• LogD (pH = 7.4): -0.33066866
• Log P: 1.2244091
• Molar Refractivity: 47.3639 cm^3
• Polarizability: 17.604378 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false