[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate

C21H30F2N6S — CID 166646137

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate (PubChem CID 166646137) has the molecular formula C21H30F2N6S and a molecular weight of 436.58 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate.

Molecular Properties

• Compound Name: [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate
• PubChem CID: 166646137
• Molecular Formula: C21H30F2N6S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.22
• IUPAC Name: [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate
• SMILES: [H]/N=C(\S/C(=N/[H])c1c(F)cc(C(=C/N)/C=N/[H])cc1F)N(C)C1CC(C)(C)NC(C)(C)C1
• InChI: InChI=1S/C21H30F2N6S/c1-20(2)8-14(9-21(3,4)28-20)29(5)19(27)30-18(26)17-15(22)6-12(7-16(17)23)13(10-24)11-25/h6-7,10-11,14,24,26-28H,8-9,25H2,1-5H3/b13-11+,24-10+,26-18+,27-19-
• InChIKey: GHXUWTDHAZULAV-SFVFZDFISA-N
• XLogP: 4.15
• TPSA: 112.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate?

The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate (CID 166646137) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate.

What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate?

The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1c(F)cc(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] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate?

The InChIKey is GHXUWTDHAZULAV-SFVFZDFISA-N. The full InChI is InChI=1S/C21H30F2N6S/c1-20(2)8-14(9-21(3,4)28-20)29(5)19(27)30-18(26)17-15(22)6-12(7-16(17)23)13(10-24)11-25/h6-7,10-11,14,24,26-28H,8-9,25H2,1-5H3/b13-11+,24-10+,26-18+,27-19-.

What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate?

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate has a molecular weight of 436.58 g/mol, XLogP of 4.15, 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] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorobenzenecarboximidothioate is sourced from PubChem (CID 166646137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).