2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one

• ChemBase ID: 158036
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: CC(C)N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1
• Canonical SMILES: CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
• InChIKey: PRLVTUNWOQKEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one
• IUPAC Traditional name: buprofezin
• Synonyms: Buprofezin; 噻嗪酮

Database IDs

• CAS Number: 69327-76-0
• MDL Number: MFCD01681899
• Beilstein Number: 8324923
• PubChem SID: 24863589; 162252172
• PubChem CID: 50367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8651936
• LogD (pH = 7.4): 3.865194
• Log P: 3.865194
• Molar Refractivity: 88.1972 cm^3
• Polarizability: 34.16449 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XI2865000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H23N3OS

DETAILS

Sigma Aldrich - 37886

Legal Information
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