[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate

C27H41N5S — CID 142497860

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(/C(C=C)=C/C(CC)=N/[H])cc1CC)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C27H41N5S/c1-9-18(15-21(28)11-3)20-12-13-23(19(10-2)14-20)24(29)33-25(30)32(8)22-16-26(4,5)31-27(6,7)17-22/h9,12-15,22,28-31H,1,10-11,16-17H2,2-8H3/b18-15+,28-21+,29-24+,30-25-
InChIKeyHWRNEJSFJYFXON-SZWMLRGSSA-N
MW467.73 g/mol
LogP6.48
Rot. Bonds7

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate (PubChem CID 142497860) has the molecular formula C27H41N5S and a molecular weight of 467.73 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate
PubChem CID142497860
Molecular FormulaC27H41N5S
Molecular Weight467.73 g/mol
Exact Mass467.31
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(/C(C=C)=C/C(CC)=N/[H])cc1CC)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C27H41N5S/c1-9-18(15-21(28)11-3)20-12-13-23(19(10-2)14-20)24(29)33-25(30)32(8)22-16-26(4,5)31-27(6,7)17-22/h9,12-15,22,28-31H,1,10-11,16-17H2,2-8H3/b18-15+,28-21+,29-24+,30-25-
InChIKeyHWRNEJSFJYFXON-SZWMLRGSSA-N
XLogP6.48
TPSA86.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.73
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate (CID 142497860) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(/C(C=C)=C/C(CC)=N/[H])cc1CC)N(C)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate?
The InChIKey is HWRNEJSFJYFXON-SZWMLRGSSA-N. The full InChI is InChI=1S/C27H41N5S/c1-9-18(15-21(28)11-3)20-12-13-23(19(10-2)14-20)24(29)33-25(30)32(8)22-16-26(4,5)31-27(6,7)17-22/h9,12-15,22,28-31H,1,10-11,16-17H2,2-8H3/b18-15+,28-21+,29-24+,30-25-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate has a molecular weight of 467.73 g/mol, XLogP of 6.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-ethyl-4-[(3E)-5-iminohepta-1,3-dien-3-yl]benzenecarboximidothioate is sourced from PubChem (CID 142497860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).