1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate

C74H68F3N17O9S3 — CID 160631622

About 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate

1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate (PubChem CID 160631622) has the molecular formula C74H68F3N17O9S3 and a molecular weight of 1492.66 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate
• PubChem CID: 160631622
• Molecular Formula: C74H68F3N17O9S3
• Molecular Weight: 1492.66 g/mol
• Exact Mass: 1491.45
• IUPAC Name: 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate
• SMILES: COC(=O)C(C)(C)Nc1ccc(CN2C(=O)c3ccccc3C2=O)c(F)c1.O.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CN)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CN4C(=O)c5ccccc5C4=O)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N=C=S)cc1C.[H]/N=N/[H].[H][H]
• InChI: InChI=1S/C27H20FN5O3S.C20H19FN2O4.C19H18FN5OS.C8H5N3S.H2N2.H2O.H2/c1-15-11-18(13-30-22(15)29-4)32-25(36)27(2,3)33(26(32)37)17-10-9-16(21(28)12-17)14-31-23(34)19-7-5-6-8-20(19)24(31)35;1-20(2,19(26)27-3)22-13-9-8-12(16(21)10-13)11-23-17(24)14-6-4-5-7-15(14)18(23)25;1-11-7-14(10-23-16(11)22-4)24-17(26)19(2,3)25(18(24)27)13-6-5-12(9-21)15(20)8-13;1-6-3-7(11-5-12)4-10-8(6)9-2;1-2;;/h5-13H,14H2,1-3H3;4-10,22H,11H2,1-3H3;5-8,10H,9,21H2,1-3H3;3-4H,1H3;1-2H;1H2;1H/b;;;;2-1+
• InChIKey: AKFYWHNREISOFK-WGJAFFAESA-N
• XLogP: 13.93
• TPSA: 329.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.66
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate?

The IUPAC name of 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate (CID 160631622) is 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate.

What is the SMILES notation for 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate?

The canonical SMILES for 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate is COC(=O)C(C)(C)Nc1ccc(CN2C(=O)c3ccccc3C2=O)c(F)c1.O.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CN)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CN4C(=O)c5ccccc5C4=O)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N=C=S)cc1C.[H]/N=N/[H].[H][H].

What is the InChIKey of 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate?

The InChIKey is AKFYWHNREISOFK-WGJAFFAESA-N. The full InChI is InChI=1S/C27H20FN5O3S.C20H19FN2O4.C19H18FN5OS.C8H5N3S.H2N2.H2O.H2/c1-15-11-18(13-30-22(15)29-4)32-25(36)27(2,3)33(26(32)37)17-10-9-16(21(28)12-17)14-31-23(34)19-7-5-6-8-20(19)24(31)35;1-20(2,19(26)27-3)22-13-9-8-12(16(21)10-13)11-23-17(24)14-6-4-5-7-15(14)18(23)25;1-11-7-14(10-23-16(11)22-4)24-17(26)19(2,3)25(18(24)27)13-6-5-12(9-21)15(20)8-13;1-6-3-7(11-5-12)4-10-8(6)9-2;1-2;;/h5-13H,14H2,1-3H3;4-10,22H,11H2,1-3H3;5-8,10H,9,21H2,1-3H3;3-4H,1H3;1-2H;1H2;1H/b;;;;2-1+;;.

What are the key properties of 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate?

1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate has a molecular weight of 1492.66 g/mol, XLogP of 13.93, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(aminomethyl)-3-fluorophenyl]-3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one;diazene;2-[[2-fluoro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]isoindole-1,3-dione;2-isocyano-5-isothiocyanato-3-methylpyridine;methyl 2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoroanilino]-2-methylpropanoate;molecular hydrogen;hydrate is sourced from PubChem (CID 160631622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).