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

C21H29N7OS — CID 146292419

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-n2cccn2)cc1N=O)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H29N7OS/c1-20(2)12-15(13-21(3,4)26-20)27(5)19(23)30-18(22)16-8-7-14(11-17(16)25-29)28-10-6-9-24-28/h6-11,15,22-23,26H,12-13H2,1-5H3/b22-18+,23-19-
InChIKeyPGNNOEYEUDCABL-YLRGQORSSA-N
MW427.58 g/mol
LogP4.50
Rot. Bonds4

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

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate (PubChem CID 146292419) has the molecular formula C21H29N7OS and a molecular weight of 427.58 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate
PubChem CID146292419
Molecular FormulaC21H29N7OS
Molecular Weight427.58 g/mol
Exact Mass427.22
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-n2cccn2)cc1N=O)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H29N7OS/c1-20(2)12-15(13-21(3,4)26-20)27(5)19(23)30-18(22)16-8-7-14(11-17(16)25-29)28-10-6-9-24-28/h6-11,15,22-23,26H,12-13H2,1-5H3/b22-18+,23-19-
InChIKeyPGNNOEYEUDCABL-YLRGQORSSA-N
XLogP4.50
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate
CID 129221307
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-5-pyrazol-1-ylbenzenecarboximidothioate
CID 145330553
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-(3-aminopyrazol-1-yl)-2-hydroxybenzenecarboximidothioate
CID 146292410
methyl 3-fluoro-4-[C-[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylcarbonimidoyl]benzoate
CID 145330551
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate
CID 144674686
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)benzenecarboximidothioate
CID 137197295
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-cyano-4-pyridin-3-ylbenzenecarboximidothioate
CID 146292458
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate
CID 145330577
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 3,6-dihydroxynaphthalene-2-carboximidothioate
CID 137197296
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxybenzenecarboximidothioate
CID 166646144
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoropyridine-2-carboximidothioate
CID 129221298
N-methyl-9-pyrazol-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydro-[1]benzoxepino[4,5-b]pyridin-3-amine
CID 156844644

Frequently Asked Questions

What is the IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate (CID 146292419) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(-n2cccn2)cc1N=O)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-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate?
The InChIKey is PGNNOEYEUDCABL-YLRGQORSSA-N. The full InChI is InChI=1S/C21H29N7OS/c1-20(2)12-15(13-21(3,4)26-20)27(5)19(23)30-18(22)16-8-7-14(11-17(16)25-29)28-10-6-9-24-28/h6-11,15,22-23,26H,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-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate has a molecular weight of 427.58 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-nitroso-4-pyrazol-1-ylbenzenecarboximidothioate is sourced from PubChem (CID 146292419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).