methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate

C22H37FN6S — CID 144674623

About methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate

methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate (PubChem CID 144674623) has the molecular formula C22H37FN6S and a molecular weight of 436.65 g/mol. Its IUPAC name is methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate.

Molecular Properties

• Compound Name: methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate
• PubChem CID: 144674623
• Molecular Formula: C22H37FN6S
• Molecular Weight: 436.65 g/mol
• Exact Mass: 436.28
• IUPAC Name: methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate
• SMILES: CNC.[H]/N=C/C=C(\N)c1ccc(/C(=N\[H])SC2CC(C)(C)NC(C)(C)C2)c(F)c1.[H]N=C
• InChI: InChI=1S/C19H27FN4S.C2H7N.CH3N/c1-18(2)10-13(11-19(3,4)24-18)25-17(23)14-6-5-12(9-15(14)20)16(22)7-8-21;1-3-2;1-2/h5-9,13,21,23-24H,10-11,22H2,1-4H3;3H,1-2H3;2H,1H2/b16-7-,21-8+,23-17+
• InChIKey: UEONNPODCTUGLP-IXYVYREVSA-N
• XLogP: 4.24
• TPSA: 121.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	6
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 methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate?

The IUPAC name of methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate (CID 144674623) is methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate.

What is the SMILES notation for methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate?

The canonical SMILES for methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate is CNC.[H]/N=C/C=C(\N)c1ccc(/C(=N\[H])SC2CC(C)(C)NC(C)(C)C2)c(F)c1.[H]N=C.

What is the InChIKey of methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate?

The InChIKey is UEONNPODCTUGLP-IXYVYREVSA-N. The full InChI is InChI=1S/C19H27FN4S.C2H7N.CH3N/c1-18(2)10-13(11-19(3,4)24-18)25-17(23)14-6-5-12(9-15(14)20)16(22)7-8-21;1-3-2;1-2/h5-9,13,21,23-24H,10-11,22H2,1-4H3;3H,1-2H3;2H,1H2/b16-7-,21-8+,23-17+;;.

What are the key properties of methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate?

methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate has a molecular weight of 436.65 g/mol, XLogP of 4.24, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methanimine;N-methylmethanamine;(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate is sourced from PubChem (CID 144674623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).