[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate

C21H30N6OS — CID 145330553

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cc(-n2cccn2)ccc1O)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H30N6OS/c1-20(2)12-15(13-21(3,4)25-20)26(5)19(23)29-18(22)16-11-14(7-8-17(16)28)27-10-6-9-24-27/h6-11,15,22-23,25,28H,12-13H2,1-5H3/b22-18+,23-19-
InChIKeyDIXFXHAANANTAS-YLRGQORSSA-N
MW414.58 g/mol
LogP3.81
Rot. Bonds3

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate (PubChem CID 145330553) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate
PubChem CID145330553
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cc(-n2cccn2)ccc1O)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H30N6OS/c1-20(2)12-15(13-21(3,4)25-20)26(5)19(23)29-18(22)16-11-14(7-8-17(16)28)27-10-6-9-24-27/h6-11,15,22-23,25,28H,12-13H2,1-5H3/b22-18+,23-19-
InChIKeyDIXFXHAANANTAS-YLRGQORSSA-N
XLogP3.81
TPSA101.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.81
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-5-pyrazol-1-ylbenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate (CID 145330553) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1cc(-n2cccn2)ccc1O)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-5-pyrazol-1-ylbenzenecarboximidothioate?
The InChIKey is DIXFXHAANANTAS-YLRGQORSSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-20(2)12-15(13-21(3,4)25-20)26(5)19(23)29-18(22)16-11-14(7-8-17(16)28)27-10-6-9-24-27/h6-11,15,22-23,25,28H,12-13H2,1-5H3/b22-18+,23-19-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate has a molecular weight of 414.58 g/mol, XLogP of 3.81, 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-5-pyrazol-1-ylbenzenecarboximidothioate is sourced from PubChem (CID 145330553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).