[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate

C21H29N5OS — CID 137197272

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2cccnc2cc1O
InChIInChI=1S/C21H29N5OS/c1-20(2)11-14(12-21(3,4)25-20)26(5)19(23)28-18(22)15-9-13-7-6-8-24-16(13)10-17(15)27/h6-10,14,22-23,25,27H,11-12H2,1-5H3/b22-18-,23-19+
InChIKeyPYLRRHGKHQIMRI-URMAKSPSSA-N
MW399.56 g/mol
LogP4.17
Rot. Bonds2

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate (PubChem CID 137197272) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate
PubChem CID137197272
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2cccnc2cc1O
InChIInChI=1S/C21H29N5OS/c1-20(2)11-14(12-21(3,4)25-20)26(5)19(23)28-18(22)15-9-13-7-6-8-24-16(13)10-17(15)27/h6-10,14,22-23,25,27H,11-12H2,1-5H3/b22-18-,23-19+
InChIKeyPYLRRHGKHQIMRI-URMAKSPSSA-N
XLogP4.17
TPSA96.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.17
H-Bond Donors ≤ 54
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] 7-hydroxyquinoline-6-carboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate (CID 137197272) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate is [H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2cccnc2cc1O.
What is the InChIKey of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate?
The InChIKey is PYLRRHGKHQIMRI-URMAKSPSSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-20(2)11-14(12-21(3,4)25-20)26(5)19(23)28-18(22)15-9-13-7-6-8-24-16(13)10-17(15)27/h6-10,14,22-23,25,27H,11-12H2,1-5H3/b22-18-,23-19+.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 7-hydroxyquinoline-6-carboximidothioate has a molecular weight of 399.56 g/mol, XLogP of 4.17, 2 rotatable bonds, 4 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] 7-hydroxyquinoline-6-carboximidothioate is sourced from PubChem (CID 137197272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).