ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline

C78H76F15N21O15S — CID 157144157

About ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline

ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline (PubChem CID 157144157) has the molecular formula C78H76F15N21O15S and a molecular weight of 1864.63 g/mol. Its IUPAC name is ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline.

Molecular Properties

• Compound Name: ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline
• PubChem CID: 157144157
• Molecular Formula: C78H76F15N21O15S
• Molecular Weight: 1864.63 g/mol
• Exact Mass: 1863.53
• IUPAC Name: ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline
• SMILES: C.C.CCOC(=O)c1ccc2c(c1)nc(NC(=S)n1ccnc1)n2C.CCOC(=O)c1ccc2c(c1)nc(Nc1nc3cc(OC(F)(F)F)ccc3n1C)n2C.CNc1ccc(OC(F)(F)F)cc1N.CNc1ccc(OC(F)(F)F)cc1[N+](=O)[O-].Cn1c(Nc2nc3cc(C(=O)O)ccc3n2C)nc2cc(OC(F)(F)F)ccc21.Nc1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H18F3N5O3.C18H14F3N5O3.C15H15N5O2S.C8H7F3N2O3.C8H9F3N2O.C7H5F3N2O3.2CH4/c1-4-30-17(29)11-5-7-15-13(9-11)24-18(27(15)2)26-19-25-14-10-12(31-20(21,22)23)6-8-16(14)28(19)3;1-25-13-5-3-9(15(27)28)7-11(13)22-16(25)24-17-23-12-8-10(29-18(19,20)21)4-6-14(12)26(17)2;1-3-22-13(21)10-4-5-12-11(8-10)17-14(19(12)2)18-15(23)20-7-6-16-9-20;1-12-6-3-2-5(16-8(9,10)11)4-7(6)13(14)15;1-13-7-3-2-5(4-6(7)12)14-8(9,10)11;8-7(9,10)15-4-1-2-5(11)6(3-4)12(13)14;;/h5-10H,4H2,1-3H3,(H,24,25,26);3-8H,1-2H3,(H,27,28)(H,22,23,24);4-9H,3H2,1-2H3,(H,17,18,23);2-4,12H,1H3;2-4,13H,12H2,1H3;1-3H,11H2;2*1H4
• InChIKey: AKNFFPDRCCPOPL-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 441.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1864.63
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline?

The IUPAC name of ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline (CID 157144157) is ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline.

What is the SMILES notation for ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline?

The canonical SMILES for ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline is C.C.CCOC(=O)c1ccc2c(c1)nc(NC(=S)n1ccnc1)n2C.CCOC(=O)c1ccc2c(c1)nc(Nc1nc3cc(OC(F)(F)F)ccc3n1C)n2C.CNc1ccc(OC(F)(F)F)cc1N.CNc1ccc(OC(F)(F)F)cc1[N+](=O)[O-].Cn1c(Nc2nc3cc(C(=O)O)ccc3n2C)nc2cc(OC(F)(F)F)ccc21.Nc1ccc(OC(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline?

The InChIKey is AKNFFPDRCCPOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3.C18H14F3N5O3.C15H15N5O2S.C8H7F3N2O3.C8H9F3N2O.C7H5F3N2O3.2CH4/c1-4-30-17(29)11-5-7-15-13(9-11)24-18(27(15)2)26-19-25-14-10-12(31-20(21,22)23)6-8-16(14)28(19)3;1-25-13-5-3-9(15(27)28)7-11(13)22-16(25)24-17-23-12-8-10(29-18(19,20)21)4-6-14(12)26(17)2;1-3-22-13(21)10-4-5-12-11(8-10)17-14(19(12)2)18-15(23)20-7-6-16-9-20;1-12-6-3-2-5(16-8(9,10)11)4-7(6)13(14)15;1-13-7-3-2-5(4-6(7)12)14-8(9,10)11;8-7(9,10)15-4-1-2-5(11)6(3-4)12(13)14;;/h5-10H,4H2,1-3H3,(H,24,25,26);3-8H,1-2H3,(H,27,28)(H,22,23,24);4-9H,3H2,1-2H3,(H,17,18,23);2-4,12H,1H3;2-4,13H,12H2,1H3;1-3H,11H2;2*1H4.

What are the key properties of ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline?

ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline has a molecular weight of 1864.63 g/mol, XLogP of 18.36, 19 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 157144157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).