[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate

C21H33FN6S — CID 144674636

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cc(C)c(C(=C)NN)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H33FN6S/c1-12-8-16(17(22)9-15(12)13(2)26-25)18(23)29-19(24)28(7)14-10-20(3,4)27-21(5,6)11-14/h8-9,14,23-24,26-27H,2,10-11,25H2,1,3-7H3/b23-18+,24-19-
InChIKeyWVYDTFGXVSAOSX-JGYBJGQYSA-N
MW420.60 g/mol
LogP3.80
Rot. Bonds4

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate (PubChem CID 144674636) has the molecular formula C21H33FN6S and a molecular weight of 420.60 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate
PubChem CID144674636
Molecular FormulaC21H33FN6S
Molecular Weight420.60 g/mol
Exact Mass420.25
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cc(C)c(C(=C)NN)cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H33FN6S/c1-12-8-16(17(22)9-15(12)13(2)26-25)18(23)29-19(24)28(7)14-10-20(3,4)27-21(5,6)11-14/h8-9,14,23-24,26-27H,2,10-11,25H2,1,3-7H3/b23-18+,24-19-
InChIKeyWVYDTFGXVSAOSX-JGYBJGQYSA-N
XLogP3.80
TPSA101.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate (CID 144674636) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1cc(C)c(C(=C)NN)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-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate?
The InChIKey is WVYDTFGXVSAOSX-JGYBJGQYSA-N. The full InChI is InChI=1S/C21H33FN6S/c1-12-8-16(17(22)9-15(12)13(2)26-25)18(23)29-19(24)28(7)14-10-20(3,4)27-21(5,6)11-14/h8-9,14,23-24,26-27H,2,10-11,25H2,1,3-7H3/b23-18+,24-19-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate has a molecular weight of 420.60 g/mol, XLogP of 3.80, 4 rotatable bonds, 5 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-fluoro-4-(1-hydrazinylethenyl)-5-methylbenzenecarboximidothioate is sourced from PubChem (CID 144674636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).