2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane

C68H77BrF4N12O11S2 — CID 159792181

About 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane

2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane (PubChem CID 159792181) has the molecular formula C68H77BrF4N12O11S2 and a molecular weight of 1458.47 g/mol. Its IUPAC name is 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane.

Molecular Properties

• Compound Name: 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane
• PubChem CID: 159792181
• Molecular Formula: C68H77BrF4N12O11S2
• Molecular Weight: 1458.47 g/mol
• Exact Mass: 1456.44
• IUPAC Name: 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane
• SMILES: C.CC(C)(N)C(=O)O.CNC(=O)c1ccc(Br)cc1F.CNC(=O)c1ccc(NC(C)(C)C)cc1F.CNC(=O)c1ccc(NC(C)C)cc1F.O=C=O.O=C=O.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N=C=S)cc1C
• InChI: InChI=1S/C21H19FN4O2S.C12H17FN2O.C11H15FN2O.C9H6N2S.C8H7BrFNO.C4H9NO2.2CO2.CH4/c1-12-10-13(7-9-17(12)23-4)25-19(28)21(2,3)26(20(25)29)14-6-8-15(16(22)11-14)18(27)24-5;1-12(2,3)15-8-5-6-9(10(13)7-8)11(16)14-4;1-7(2)14-8-4-5-9(10(12)6-8)11(15)13-3;1-7-5-8(11-6-12)3-4-9(7)10-2;1-11-8(12)6-3-2-5(9)4-7(6)10;1-4(2,5)3(6)7;2*2-1-3;/h6-11H,1-3,5H3,(H,24,27);5-7,15H,1-4H3,(H,14,16);4-7,14H,1-3H3,(H,13,15);3-5H,1H3;2-4H,1H3,(H,11,12);5H2,1-2H3,(H,6,7);;;1H4
• InChIKey: NIRWBZQMNOYEPH-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 316.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1458.47
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane?

The IUPAC name of 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane (CID 159792181) is 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane.

What is the SMILES notation for 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane?

The canonical SMILES for 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane is C.CC(C)(N)C(=O)O.CNC(=O)c1ccc(Br)cc1F.CNC(=O)c1ccc(NC(C)(C)C)cc1F.CNC(=O)c1ccc(NC(C)C)cc1F.O=C=O.O=C=O.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N=C=S)cc1C.

What is the InChIKey of 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane?

The InChIKey is NIRWBZQMNOYEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S.C12H17FN2O.C11H15FN2O.C9H6N2S.C8H7BrFNO.C4H9NO2.2CO2.CH4/c1-12-10-13(7-9-17(12)23-4)25-19(28)21(2,3)26(20(25)29)14-6-8-15(16(22)11-14)18(27)24-5;1-12(2,3)15-8-5-6-9(10(13)7-8)11(16)14-4;1-7(2)14-8-4-5-9(10(12)6-8)11(15)13-3;1-7-5-8(11-6-12)3-4-9(7)10-2;1-11-8(12)6-3-2-5(9)4-7(6)10;1-4(2,5)3(6)7;2*2-1-3;/h6-11H,1-3,5H3,(H,24,27);5-7,15H,1-4H3,(H,14,16);4-7,14H,1-3H3,(H,13,15);3-5H,1H3;2-4H,1H3,(H,11,12);5H2,1-2H3,(H,6,7);;;1H4.

What are the key properties of 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane?

2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane has a molecular weight of 1458.47 g/mol, XLogP of 12.87, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane is sourced from PubChem (CID 159792181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).