5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine

C21H24F3N3S — CID 20811483

IUPAC5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine
SMILESCC(C)c1ccccc1/N=C1\SCC(C)(C)CN1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H24F3N3S/c1-14(2)16-7-5-6-8-17(16)26-19-27(12-20(3,4)13-28-19)15-9-10-18(25-11-15)21(22,23)24/h5-11,14H,12-13H2,1-4H3/b26-19-
InChIKeyIRRJDBCQRHUIMG-XHPQRKPJSA-N
MW407.51 g/mol
LogP6.49
Rot. Bonds3

About 5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine

5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine (PubChem CID 20811483) has the molecular formula C21H24F3N3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine
PubChem CID20811483
Molecular FormulaC21H24F3N3S
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Name5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine
SMILESCC(C)c1ccccc1/N=C1\SCC(C)(C)CN1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H24F3N3S/c1-14(2)16-7-5-6-8-17(16)26-19-27(12-20(3,4)13-28-19)15-9-10-18(25-11-15)21(22,23)24/h5-11,14H,12-13H2,1-4H3/b26-19-
InChIKeyIRRJDBCQRHUIMG-XHPQRKPJSA-N
XLogP6.49
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine?
The IUPAC name of 5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine (CID 20811483) is 5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine is CC(C)c1ccccc1/N=C1\SCC(C)(C)CN1c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine?
The InChIKey is IRRJDBCQRHUIMG-XHPQRKPJSA-N. The full InChI is InChI=1S/C21H24F3N3S/c1-14(2)16-7-5-6-8-17(16)26-19-27(12-20(3,4)13-28-19)15-9-10-18(25-11-15)21(22,23)24/h5-11,14H,12-13H2,1-4H3/b26-19-.
What are the key properties of 5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine?
5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine has a molecular weight of 407.51 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(2-propan-2-ylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 20811483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).