3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline

C18H19F3N8O2S — CID 20650717

About 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline

3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline (PubChem CID 20650717) has the molecular formula C18H19F3N8O2S and a molecular weight of 468.47 g/mol. Its IUPAC name is 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline.

Molecular Properties

• Compound Name: 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline
• PubChem CID: 20650717
• Molecular Formula: C18H19F3N8O2S
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.13
• IUPAC Name: 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline
• SMILES: [C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(CF)OC(F)F)n(C)c1[N+]#[C-]
• InChI: InChI=1S/C18H19F3N8O2S/c1-6-29(7-2)12-8-9-13(14(10-12)27-32(30,11-19)31-17(20)21)25-26-18-24-15(22-3)16(23-4)28(18)5/h8-10,17H,6-7,11H2,1-2,5H3/b26-25+
• InChIKey: MFACTJNYKZALSD-OCEACIFDSA-N
• XLogP: 5.96
• TPSA: 93.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline?

The IUPAC name of 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline (CID 20650717) is 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline.

What is the SMILES notation for 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline?

The canonical SMILES for 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline is [C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(CF)OC(F)F)n(C)c1[N+]#[C-].

What is the InChIKey of 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline?

The InChIKey is MFACTJNYKZALSD-OCEACIFDSA-N. The full InChI is InChI=1S/C18H19F3N8O2S/c1-6-29(7-2)12-8-9-13(14(10-12)27-32(30,11-19)31-17(20)21)25-26-18-24-15(22-3)16(23-4)28(18)5/h8-10,17H,6-7,11H2,1-2,5H3/b26-25+.

What are the key properties of 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline?

3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline has a molecular weight of 468.47 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline is sourced from PubChem (CID 20650717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).