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

C24H33N5O2S — CID 137197295

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-c2ccc(=O)n(C)c2)cc1O)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C24H33N5O2S/c1-23(2)12-17(13-24(3,4)27-23)29(6)22(26)32-21(25)18-9-7-15(11-19(18)30)16-8-10-20(31)28(5)14-16/h7-11,14,17,25-27,30H,12-13H2,1-6H3/b25-21+,26-22-
InChIKeyULRGDFWGWPTPSC-AERNQAQFSA-N
MW455.63 g/mol
LogP3.99
Rot. Bonds3

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

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate (PubChem CID 137197295) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate
PubChem CID137197295
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-c2ccc(=O)n(C)c2)cc1O)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C24H33N5O2S/c1-23(2)12-17(13-24(3,4)27-23)29(6)22(26)32-21(25)18-9-7-15(11-19(18)30)16-8-10-20(31)28(5)14-16/h7-11,14,17,25-27,30H,12-13H2,1-6H3/b25-21+,26-22-
InChIKeyULRGDFWGWPTPSC-AERNQAQFSA-N
XLogP3.99
TPSA105.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 53.99
H-Bond Donors ≤ 54
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-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate (CID 137197295) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-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-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(-c2ccc(=O)n(C)c2)cc1O)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-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate?
The InChIKey is ULRGDFWGWPTPSC-AERNQAQFSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-23(2)12-17(13-24(3,4)27-23)29(6)22(26)32-21(25)18-9-7-15(11-19(18)30)16-8-10-20(31)28(5)14-16/h7-11,14,17,25-27,30H,12-13H2,1-6H3/b25-21+,26-22-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate has a molecular weight of 455.63 g/mol, XLogP of 3.99, 3 rotatable bonds, 4 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-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate is sourced from PubChem (CID 137197295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).