[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate

C19H29FN4S — CID 144674665

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(C)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C19H29FN4S/c1-12-7-8-14(15(20)9-12)16(21)25-17(22)24(6)13-10-18(2,3)23-19(4,5)11-13/h7-9,13,21-23H,10-11H2,1-6H3/b21-16+,22-17-
InChIKeyURDLNHHOCYUSMH-JPACURRISA-N
MW364.53 g/mol
LogP4.37
Rot. Bonds2

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate (PubChem CID 144674665) has the molecular formula C19H29FN4S and a molecular weight of 364.53 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate
PubChem CID144674665
Molecular FormulaC19H29FN4S
Molecular Weight364.53 g/mol
Exact Mass364.21
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(C)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C19H29FN4S/c1-12-7-8-14(15(20)9-12)16(21)25-17(22)24(6)13-10-18(2,3)23-19(4,5)11-13/h7-9,13,21-23H,10-11H2,1-6H3/b21-16+,22-17-
InChIKeyURDLNHHOCYUSMH-JPACURRISA-N
XLogP4.37
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-fluoro-4-methylbenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate (CID 144674665) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(C)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] 2-fluoro-4-methylbenzenecarboximidothioate?
The InChIKey is URDLNHHOCYUSMH-JPACURRISA-N. The full InChI is InChI=1S/C19H29FN4S/c1-12-7-8-14(15(20)9-12)16(21)25-17(22)24(6)13-10-18(2,3)23-19(4,5)11-13/h7-9,13,21-23H,10-11H2,1-6H3/b21-16+,22-17-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate has a molecular weight of 364.53 g/mol, XLogP of 4.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-methylbenzenecarboximidothioate is sourced from PubChem (CID 144674665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).