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

C22H30N4OS — CID 145330514

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccccc2cc1O
InChIInChI=1S/C22H30N4OS/c1-21(2)12-16(13-22(3,4)25-21)26(5)20(24)28-19(23)17-10-14-8-6-7-9-15(14)11-18(17)27/h6-11,16,23-25,27H,12-13H2,1-5H3/b23-19-,24-20+
InChIKeyUJRJCVIEGJJOEV-KDMDJZHMSA-N
MW398.58 g/mol
LogP4.78
Rot. Bonds2

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

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate (PubChem CID 145330514) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate
PubChem CID145330514
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccccc2cc1O
InChIInChI=1S/C22H30N4OS/c1-21(2)12-16(13-22(3,4)25-21)26(5)20(24)28-19(23)17-10-14-8-6-7-9-15(14)11-18(17)27/h6-11,16,23-25,27H,12-13H2,1-5H3/b23-19-,24-20+
InChIKeyUJRJCVIEGJJOEV-KDMDJZHMSA-N
XLogP4.78
TPSA83.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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] 3-hydroxynaphthalene-2-carboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate (CID 145330514) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate is [H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccccc2cc1O.
What is the InChIKey of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate?
The InChIKey is UJRJCVIEGJJOEV-KDMDJZHMSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-21(2)12-16(13-22(3,4)25-21)26(5)20(24)28-19(23)17-10-14-8-6-7-9-15(14)11-18(17)27/h6-11,16,23-25,27H,12-13H2,1-5H3/b23-19-,24-20+.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate has a molecular weight of 398.58 g/mol, XLogP of 4.78, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3-hydroxynaphthalene-2-carboximidothioate is sourced from PubChem (CID 145330514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).