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

C22H30N4O2S — CID 137197296

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccc(O)cc2cc1O
InChIInChI=1S/C22H30N4O2S/c1-21(2)11-15(12-22(3,4)25-21)26(5)20(24)29-19(23)17-9-13-6-7-16(27)8-14(13)10-18(17)28/h6-10,15,23-25,27-28H,11-12H2,1-5H3/b23-19-,24-20+
InChIKeyWZLQWLDZVHPUEE-KDMDJZHMSA-N
MW414.58 g/mol
LogP4.49
Rot. Bonds2

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

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate (PubChem CID 137197296) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate
PubChem CID137197296
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccc(O)cc2cc1O
InChIInChI=1S/C22H30N4O2S/c1-21(2)11-15(12-22(3,4)25-21)26(5)20(24)29-19(23)17-9-13-6-7-16(27)8-14(13)10-18(17)28/h6-10,15,23-25,27-28H,11-12H2,1-5H3/b23-19-,24-20+
InChIKeyWZLQWLDZVHPUEE-KDMDJZHMSA-N
XLogP4.49
TPSA103.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.49
H-Bond Donors ≤ 55
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] 3,6-dihydroxynaphthalene-2-carboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate (CID 137197296) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate is [H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccc(O)cc2cc1O.
What is the InChIKey of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate?
The InChIKey is WZLQWLDZVHPUEE-KDMDJZHMSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-21(2)11-15(12-22(3,4)25-21)26(5)20(24)29-19(23)17-9-13-6-7-16(27)8-14(13)10-18(17)28/h6-10,15,23-25,27-28H,11-12H2,1-5H3/b23-19-,24-20+.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate has a molecular weight of 414.58 g/mol, XLogP of 4.49, 2 rotatable bonds, 5 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] 3,6-dihydroxynaphthalene-2-carboximidothioate is sourced from PubChem (CID 137197296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).