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

C21H32N6OS — CID 144674651

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

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-hydroxybenzenecarboximidothioate (PubChem CID 144674651) has the molecular formula C21H32N6OS and a molecular weight of 416.60 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-hydroxybenzenecarboximidothioate.

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-hydroxybenzenecarboximidothioate
• PubChem CID: 144674651
• Molecular Formula: C21H32N6OS
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.24
• IUPAC Name: [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-hydroxybenzenecarboximidothioate
• SMILES: [H]/N=C(\S/C(=N/[H])c1ccc(C(=C/N)/C=N/[H])cc1O)N(C)C1CC(C)(C)NC(C)(C)C1
• InChI: InChI=1S/C21H32N6OS/c1-20(2)9-15(10-21(3,4)26-20)27(5)19(25)29-18(24)16-7-6-13(8-17(16)28)14(11-22)12-23/h6-8,11-12,15,22,24-26,28H,9-10,23H2,1-5H3/b14-12+,22-11+,24-18+,25-19-
• InChIKey: MIVSLKLUTNFUMM-MNNCCWGPSA-N
• XLogP: 3.58
• TPSA: 133.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.60
LogP ≤ 5	3.58
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 [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-hydroxybenzenecarboximidothioate?

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-hydroxybenzenecarboximidothioate (CID 144674651) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-hydroxybenzenecarboximidothioate.

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-hydroxybenzenecarboximidothioate?

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-hydroxybenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(C(=C/N)/C=N/[H])cc1O)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-hydroxybenzenecarboximidothioate?

The InChIKey is MIVSLKLUTNFUMM-MNNCCWGPSA-N. The full InChI is InChI=1S/C21H32N6OS/c1-20(2)9-15(10-21(3,4)26-20)27(5)19(25)29-18(24)16-7-6-13(8-17(16)28)14(11-22)12-23/h6-8,11-12,15,22,24-26,28H,9-10,23H2,1-5H3/b14-12+,22-11+,24-18+,25-19-.

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-hydroxybenzenecarboximidothioate?

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-hydroxybenzenecarboximidothioate has a molecular weight of 416.60 g/mol, XLogP of 3.58, 4 rotatable bonds, 6 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] 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-hydroxybenzenecarboximidothioate is sourced from PubChem (CID 144674651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).