4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine

C42H37F2N11O3S2 — CID 167582144

About 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine

4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine (PubChem CID 167582144) has the molecular formula C42H37F2N11O3S2 and a molecular weight of 845.96 g/mol. Its IUPAC name is 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine.

Molecular Properties

• Compound Name: 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine
• PubChem CID: 167582144
• Molecular Formula: C42H37F2N11O3S2
• Molecular Weight: 845.96 g/mol
• Exact Mass: 845.25
• IUPAC Name: 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine
• SMILES: CNC(=O)c1ccc(NC2(C#N)CCC2)cc1F.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N=C=S)cc1C
• InChI: InChI=1S/C21H18FN5O2S.C13H14FN3O.C8H5N3S/c1-12-9-14(11-25-17(12)23-2)26-19(29)21(7-4-8-21)27(20(26)30)13-5-6-15(16(22)10-13)18(28)24-3;1-16-12(18)10-4-3-9(7-11(10)14)17-13(8-15)5-2-6-13;1-6-3-7(11-5-12)4-10-8(6)9-2/h5-6,9-11H,4,7-8H2,1,3H3,(H,24,28);3-4,7,17H,2,5-6H2,1H3,(H,16,18);3-4H,1H3
• InChIKey: HHVUEQSCPHIXGK-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 164.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.96
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine?

The IUPAC name of 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine (CID 167582144) is 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine.

What is the SMILES notation for 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine?

The canonical SMILES for 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine is CNC(=O)c1ccc(NC2(C#N)CCC2)cc1F.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N=C=S)cc1C.

What is the InChIKey of 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine?

The InChIKey is HHVUEQSCPHIXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S.C13H14FN3O.C8H5N3S/c1-12-9-14(11-25-17(12)23-2)26-19(29)21(7-4-8-21)27(20(26)30)13-5-6-15(16(22)10-13)18(28)24-3;1-16-12(18)10-4-3-9(7-11(10)14)17-13(8-15)5-2-6-13;1-6-3-7(11-5-12)4-10-8(6)9-2/h5-6,9-11H,4,7-8H2,1,3H3,(H,24,28);3-4,7,17H,2,5-6H2,1H3,(H,16,18);3-4H,1H3.

What are the key properties of 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine?

4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine has a molecular weight of 845.96 g/mol, XLogP of 8.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine is sourced from PubChem (CID 167582144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).