[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate

C25H35N5O2S — CID 129221295

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-c2ccc(=O)n(C)c2)cc1OC)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C25H35N5O2S/c1-24(2)13-18(14-25(3,4)28-24)30(6)23(27)33-22(26)19-10-8-16(12-20(19)32-7)17-9-11-21(31)29(5)15-17/h8-12,15,18,26-28H,13-14H2,1-7H3/b26-22+,27-23-
InChIKeyIXBCRIBCFYFGHL-FLPXOHCLSA-N
MW469.66 g/mol
LogP4.30
Rot. Bonds4

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate (PubChem CID 129221295) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate
PubChem CID129221295
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-c2ccc(=O)n(C)c2)cc1OC)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C25H35N5O2S/c1-24(2)13-18(14-25(3,4)28-24)30(6)23(27)33-22(26)19-10-8-16(12-20(19)32-7)17-9-11-21(31)29(5)15-17/h8-12,15,18,26-28H,13-14H2,1-7H3/b26-22+,27-23-
InChIKeyIXBCRIBCFYFGHL-FLPXOHCLSA-N
XLogP4.30
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate (CID 129221295) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(-c2ccc(=O)n(C)c2)cc1OC)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-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate?
The InChIKey is IXBCRIBCFYFGHL-FLPXOHCLSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-24(2)13-18(14-25(3,4)28-24)30(6)23(27)33-22(26)19-10-8-16(12-20(19)32-7)17-9-11-21(31)29(5)15-17/h8-12,15,18,26-28H,13-14H2,1-7H3/b26-22+,27-23-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate has a molecular weight of 469.66 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-methoxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate is sourced from PubChem (CID 129221295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).