[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

C20H30FN7S — CID 129221298

About [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

[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 (PubChem CID 129221298) has the molecular formula C20H30FN7S and a molecular weight of 419.57 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 129221298
• Molecular Formula: C20H30FN7S
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.23
• IUPAC Name: [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
• SMILES: [H]/N=C(\S/C(=N/[H])c1ncc(C(=C/N)/C=N/[H])cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
• InChI: InChI=1S/C20H30FN7S/c1-19(2)7-14(8-20(3,4)27-19)28(5)18(25)29-17(24)16-15(21)6-12(11-26-16)13(9-22)10-23/h6,9-11,14,22,24-25,27H,7-8,23H2,1-5H3/b13-10+,22-9+,24-17+,25-18-
• InChIKey: MEVGEMBJGRYDSA-UQYNPXQCSA-N
• XLogP: 3.40
• TPSA: 125.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is [H]/N=C(\S/C(=N/[H])c1ncc(C(=C/N)/C=N/[H])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] 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoropyridine-2-carboximidothioate?

The InChIKey is MEVGEMBJGRYDSA-UQYNPXQCSA-N. The full InChI is InChI=1S/C20H30FN7S/c1-19(2)7-14(8-20(3,4)27-19)28(5)18(25)29-17(24)16-15(21)6-12(11-26-16)13(9-22)10-23/h6,9-11,14,22,24-25,27H,7-8,23H2,1-5H3/b13-10+,22-9+,24-17+,25-18-.

What are the key properties of [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?

[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 has a molecular weight of 419.57 g/mol, XLogP of 3.40, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 129221298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).