methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate

C26H36F3N5O2S — CID 142497867

IUPACmethanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate
SMILES[H]/N=C(\SCN(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(-c2ccn(C)c(=O)c2)cc1OC(F)(F)F.[H]N=C
InChIInChI=1S/C25H33F3N4O2S.CH3N/c1-23(2)13-18(14-24(3,4)30-23)32(6)15-35-22(29)19-8-7-16(11-20(19)34-25(26,27)28)17-9-10-31(5)21(33)12-17;1-2/h7-12,18,29-30H,13-15H2,1-6H3;2H,1H2/b29-22-;
InChIKeyRMYQWISEQRZOCZ-RQSYFIJOSA-N
MW539.67 g/mol
LogP5.47
Rot. Bonds6

About methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate

methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate (PubChem CID 142497867) has the molecular formula C26H36F3N5O2S and a molecular weight of 539.67 g/mol. Its IUPAC name is methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate.

Molecular Properties

Compound Namemethanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate
PubChem CID142497867
Molecular FormulaC26H36F3N5O2S
Molecular Weight539.67 g/mol
Exact Mass539.25
IUPAC Namemethanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate
SMILES[H]/N=C(\SCN(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(-c2ccn(C)c(=O)c2)cc1OC(F)(F)F.[H]N=C
InChIInChI=1S/C25H33F3N4O2S.CH3N/c1-23(2)13-18(14-24(3,4)30-23)32(6)15-35-22(29)19-8-7-16(11-20(19)34-25(26,27)28)17-9-10-31(5)21(33)12-17;1-2/h7-12,18,29-30H,13-15H2,1-6H3;2H,1H2/b29-22-;
InChIKeyRMYQWISEQRZOCZ-RQSYFIJOSA-N
XLogP5.47
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate?
The IUPAC name of methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate (CID 142497867) is methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate.
What is the SMILES notation for methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate?
The canonical SMILES for methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate is [H]/N=C(\SCN(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(-c2ccn(C)c(=O)c2)cc1OC(F)(F)F.[H]N=C.
What is the InChIKey of methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate?
The InChIKey is RMYQWISEQRZOCZ-RQSYFIJOSA-N. The full InChI is InChI=1S/C25H33F3N4O2S.CH3N/c1-23(2)13-18(14-24(3,4)30-23)32(6)15-35-22(29)19-8-7-16(11-20(19)34-25(26,27)28)17-9-10-31(5)21(33)12-17;1-2/h7-12,18,29-30H,13-15H2,1-6H3;2H,1H2/b29-22-;.
What are the key properties of methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate?
methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate has a molecular weight of 539.67 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanimine;[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl 4-(1-methyl-2-oxo-4-pyridinyl)-2-(trifluoromethoxy)benzenecarboximidothioate is sourced from PubChem (CID 142497867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).