5-phenyl-3-(propan-2-yl)-2-[(propan-2-yl)imino]-1,3,5-thiadiazinan-4-one

• ChemBase ID: 798225
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: S1C(=NC(C)C)N(C(=O)N(C1)c1ccccc1)C(C)C
• Canonical SMILES: CC(N=C1SCN(C(=O)N1C(C)C)c1ccccc1)C
• InChI: InChI=1S/C15H21N3OS/c1-11(2)16-14-18(12(3)4)15(19)17(10-20-14)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
• InChIKey: HSXMWAMNNUETHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-(propan-2-yl)-2-[(propan-2-yl)imino]-1,3,5-thiadiazinan-4-one
• IUPAC Traditional name: 3-isopropyl-2-(isopropylimino)-5-phenyl-1,3,5-thiadiazinan-4-one
• Synonyms: 4H-1,3,5-Thiadiazin-4-one, tetrahydro-3-(1-Methylethyl)-2-[(1-Methylethyl)iMino]-5-phenyl-

Database IDs

• CAS Number: 69327-75-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5846164
• LogD (pH = 7.4): 3.5846174
• Log P: 3.5846174
• Molar Refractivity: 83.559 cm^3
• Polarizability: 32.32225 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%