6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

C21H22F3N3O2S — CID 4226471

IUPAC6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESCOc1ccc(N2C(=O)NC(c3ccccc3)(C(F)(F)F)S/C2=N\C(C)(C)C)cc1
InChIInChI=1S/C21H22F3N3O2S/c1-19(2,3)26-18-27(15-10-12-16(29-4)13-11-15)17(28)25-20(30-18,21(22,23)24)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,25,28)/b26-18-
InChIKeySAZVCVPUFLNCES-ITYLOYPMSA-N
MW437.49 g/mol
LogP5.53
Rot. Bonds3

About 6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (PubChem CID 4226471) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
PubChem CID4226471
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESCOc1ccc(N2C(=O)NC(c3ccccc3)(C(F)(F)F)S/C2=N\C(C)(C)C)cc1
InChIInChI=1S/C21H22F3N3O2S/c1-19(2,3)26-18-27(15-10-12-16(29-4)13-11-15)17(28)25-20(30-18,21(22,23)24)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,25,28)/b26-18-
InChIKeySAZVCVPUFLNCES-ITYLOYPMSA-N
XLogP5.53
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The IUPAC name of 6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (CID 4226471) is 6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is COc1ccc(N2C(=O)NC(c3ccccc3)(C(F)(F)F)S/C2=N\C(C)(C)C)cc1.
What is the InChIKey of 6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The InChIKey is SAZVCVPUFLNCES-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c1-19(2,3)26-18-27(15-10-12-16(29-4)13-11-15)17(28)25-20(30-18,21(22,23)24)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,25,28)/b26-18-.
What are the key properties of 6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one has a molecular weight of 437.49 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylimino-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 4226471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).