[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate

C25H40N6S — CID 142497831

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate (PubChem CID 142497831) has the molecular formula C25H40N6S and a molecular weight of 456.70 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate.

Molecular Properties

• Compound Name: [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate
• PubChem CID: 142497831
• Molecular Formula: C25H40N6S
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.30
• IUPAC Name: [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate
• SMILES: [H]/N=C(\S/C(=N/[H])c1ccc(C(=C(\C)N)/C(C)=N/[H])cc1CC)N(C)C1CC(C)(C)NC(C)(C)C1
• InChI: InChI=1S/C25H40N6S/c1-9-17-12-18(21(15(2)26)16(3)27)10-11-20(17)22(28)32-23(29)31(8)19-13-24(4,5)30-25(6,7)14-19/h10-12,19,26,28-30H,9,13-14,27H2,1-8H3/b21-16+,26-15+,28-22+,29-23-
• InChIKey: WLHSHRJCSNLFMF-LIFKLOGSSA-N
• XLogP: 5.21
• TPSA: 112.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate?

The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate (CID 142497831) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate.

What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate?

The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(C(=C(\C)N)/C(C)=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] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate?

The InChIKey is WLHSHRJCSNLFMF-LIFKLOGSSA-N. The full InChI is InChI=1S/C25H40N6S/c1-9-17-12-18(21(15(2)26)16(3)27)10-11-20(17)22(28)32-23(29)31(8)19-13-24(4,5)30-25(6,7)14-19/h10-12,19,26,28-30H,9,13-14,27H2,1-8H3/b21-16+,26-15+,28-22+,29-23-.

What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate?

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate has a molecular weight of 456.70 g/mol, XLogP of 5.21, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-2-amino-4-iminopent-2-en-3-yl]-2-ethylbenzenecarboximidothioate is sourced from PubChem (CID 142497831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).