[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate

C19H26FN5S — CID 144674686

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(C#N)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C19H26FN5S/c1-18(2)9-13(10-19(3,4)24-18)25(5)17(23)26-16(22)14-7-6-12(11-21)8-15(14)20/h6-8,13,22-24H,9-10H2,1-5H3/b22-16+,23-17-
InChIKeyZWTSSNQYRNPHSG-VLKJOQIWSA-N
MW375.52 g/mol
LogP3.93
Rot. Bonds2

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate (PubChem CID 144674686) has the molecular formula C19H26FN5S and a molecular weight of 375.52 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate
PubChem CID144674686
Molecular FormulaC19H26FN5S
Molecular Weight375.52 g/mol
Exact Mass375.19
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(C#N)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C19H26FN5S/c1-18(2)9-13(10-19(3,4)24-18)25(5)17(23)26-16(22)14-7-6-12(11-21)8-15(14)20/h6-8,13,22-24H,9-10H2,1-5H3/b22-16+,23-17-
InChIKeyZWTSSNQYRNPHSG-VLKJOQIWSA-N
XLogP3.93
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
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] 4-cyano-2-fluorobenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate (CID 144674686) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(C#N)cc1F)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] 4-cyano-2-fluorobenzenecarboximidothioate?
The InChIKey is ZWTSSNQYRNPHSG-VLKJOQIWSA-N. The full InChI is InChI=1S/C19H26FN5S/c1-18(2)9-13(10-19(3,4)24-18)25(5)17(23)26-16(22)14-7-6-12(11-21)8-15(14)20/h6-8,13,22-24H,9-10H2,1-5H3/b22-16+,23-17-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-cyano-2-fluorobenzenecarboximidothioate has a molecular weight of 375.52 g/mol, XLogP of 3.93, 2 rotatable bonds, 3 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] 4-cyano-2-fluorobenzenecarboximidothioate is sourced from PubChem (CID 144674686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).