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

C21H29ClN6S — CID 129221307

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-n2cccn2)cc1Cl)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H29ClN6S/c1-20(2)12-15(13-21(3,4)26-20)27(5)19(24)29-18(23)16-8-7-14(11-17(16)22)28-10-6-9-25-28/h6-11,15,23-24,26H,12-13H2,1-5H3/b23-18+,24-19-
InChIKeyZTXDBJZULMFHPJ-JGYBJGQYSA-N
MW433.03 g/mol
LogP4.76
Rot. Bonds3

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

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate (PubChem CID 129221307) has the molecular formula C21H29ClN6S and a molecular weight of 433.03 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate
PubChem CID129221307
Molecular FormulaC21H29ClN6S
Molecular Weight433.03 g/mol
Exact Mass432.19
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-n2cccn2)cc1Cl)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H29ClN6S/c1-20(2)12-15(13-21(3,4)26-20)27(5)19(24)29-18(23)16-8-7-14(11-17(16)22)28-10-6-9-25-28/h6-11,15,23-24,26H,12-13H2,1-5H3/b23-18+,24-19-
InChIKeyZTXDBJZULMFHPJ-JGYBJGQYSA-N
XLogP4.76
TPSA80.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.03
LogP ≤ 54.76
H-Bond Donors ≤ 53
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] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate (CID 129221307) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(-n2cccn2)cc1Cl)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-chloro-4-pyrazol-1-ylbenzenecarboximidothioate?
The InChIKey is ZTXDBJZULMFHPJ-JGYBJGQYSA-N. The full InChI is InChI=1S/C21H29ClN6S/c1-20(2)12-15(13-21(3,4)26-20)27(5)19(24)29-18(23)16-8-7-14(11-17(16)22)28-10-6-9-25-28/h6-11,15,23-24,26H,12-13H2,1-5H3/b23-18+,24-19-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate has a molecular weight of 433.03 g/mol, XLogP of 4.76, 3 rotatable bonds, 3 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] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate is sourced from PubChem (CID 129221307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).