carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride

C42H42F3N6O7S2- — CID 160811156

About carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride

carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride (PubChem CID 160811156) has the molecular formula C42H42F3N6O7S2- and a molecular weight of 863.96 g/mol. Its IUPAC name is carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride.

Molecular Properties

• Compound Name: carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride
• PubChem CID: 160811156
• Molecular Formula: C42H42F3N6O7S2-
• Molecular Weight: 863.96 g/mol
• Exact Mass: 863.25
• IUPAC Name: carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride
• SMILES: C.CC(C)(Nc1ccc(OC=O)c(F)c1)C(=O)O.F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)O)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N=C=S)cc1C.[CH3-]
• InChI: InChI=1S/C20H16FN3O3S.C11H12FNO4.C9H6N2S.CH4.CH3.FH/c1-11-9-12(6-8-16(11)22-4)23-18(27)20(2,3)24(19(23)28)13-5-7-14(17(25)26)15(21)10-13;1-11(2,10(15)16)13-7-3-4-9(17-6-14)8(12)5-7;1-7-5-8(11-6-12)3-4-9(7)10-2;;;/h5-10H,1-3H3,(H,25,26);3-6,13H,1-2H3,(H,15,16);3-5H,1H3;1H4;1H3;1H/q;;;;-1
• InChIKey: SEIIDSSMTPVVND-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 157.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.96
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride?

The IUPAC name of carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride (CID 160811156) is carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride.

What is the SMILES notation for carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride?

The canonical SMILES for carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride is C.CC(C)(Nc1ccc(OC=O)c(F)c1)C(=O)O.F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)O)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N=C=S)cc1C.[CH3-].

What is the InChIKey of carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride?

The InChIKey is SEIIDSSMTPVVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S.C11H12FNO4.C9H6N2S.CH4.CH3.FH/c1-11-9-12(6-8-16(11)22-4)23-18(27)20(2,3)24(19(23)28)13-5-7-14(17(25)26)15(21)10-13;1-11(2,10(15)16)13-7-3-4-9(17-6-14)8(12)5-7;1-7-5-8(11-6-12)3-4-9(7)10-2;;;/h5-10H,1-3H3,(H,25,26);3-6,13H,1-2H3,(H,15,16);3-5H,1H3;1H4;1H3;1H/q;;;;-1;.

What are the key properties of carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride?

carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride has a molecular weight of 863.96 g/mol, XLogP of 10.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride is sourced from PubChem (CID 160811156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).