[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate

C22H31N5OS — CID 146292424

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccccc2nc1OC
InChIInChI=1S/C22H31N5OS/c1-21(2)12-15(13-22(3,4)26-21)27(5)20(24)29-18(23)16-11-14-9-7-8-10-17(14)25-19(16)28-6/h7-11,15,23-24,26H,12-13H2,1-6H3/b23-18-,24-20+
InChIKeyMAMCEKYRWICCSV-VREXIPQQSA-N
MW413.59 g/mol
LogP4.48
Rot. Bonds3

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate (PubChem CID 146292424) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate
PubChem CID146292424
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccccc2nc1OC
InChIInChI=1S/C22H31N5OS/c1-21(2)12-15(13-22(3,4)26-21)27(5)20(24)29-18(23)16-11-14-9-7-8-10-17(14)25-19(16)28-6/h7-11,15,23-24,26H,12-13H2,1-6H3/b23-18-,24-20+
InChIKeyMAMCEKYRWICCSV-VREXIPQQSA-N
XLogP4.48
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate (CID 146292424) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccccc2nc1OC.
What is the InChIKey of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate?
The InChIKey is MAMCEKYRWICCSV-VREXIPQQSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-21(2)12-15(13-22(3,4)26-21)27(5)20(24)29-18(23)16-11-14-9-7-8-10-17(14)25-19(16)28-6/h7-11,15,23-24,26H,12-13H2,1-6H3/b23-18-,24-20+.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxyquinoline-3-carboximidothioate has a molecular weight of 413.59 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 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] 2-methoxyquinoline-3-carboximidothioate is sourced from PubChem (CID 146292424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).