N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline

C74H64F15N21O13S — CID 164975788

About N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline

N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline (PubChem CID 164975788) has the molecular formula C74H64F15N21O13S and a molecular weight of 1772.50 g/mol. Its IUPAC name is N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;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: N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline
• PubChem CID: 164975788
• Molecular Formula: C74H64F15N21O13S
• Molecular Weight: 1772.50 g/mol
• Exact Mass: 1771.45
• IUPAC Name: N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline
• SMILES: CC(=O)c1ccc2c(c1)nc(NC(=S)n1ccnc1)n2C.CC(=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/C19H16F3N5O2.C18H14F3N5O3.C14H13N5OS.C8H7F3N2O3.C8H9F3N2O.C7H5F3N2O3/c1-10(28)11-4-6-15-13(8-11)23-17(26(15)2)25-18-24-14-9-12(29-19(20,21)22)5-7-16(14)27(18)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;1-9(20)10-3-4-12-11(7-10)16-13(18(12)2)17-14(21)19-6-5-15-8-19;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/h4-9H,1-3H3,(H,23,24,25);3-8H,1-2H3,(H,27,28)(H,22,23,24);3-8H,1-2H3,(H,16,17,21);2-4,12H,1H3;2-4,13H,12H2,1H3;1-3H,11H2
• InChIKey: DTINQIBVNSQSEG-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 422.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1772.50
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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 N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;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 N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline (CID 164975788) is N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;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 N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;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 N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline is CC(=O)c1ccc2c(c1)nc(NC(=S)n1ccnc1)n2C.CC(=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 N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline?

The InChIKey is DTINQIBVNSQSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2.C18H14F3N5O3.C14H13N5OS.C8H7F3N2O3.C8H9F3N2O.C7H5F3N2O3/c1-10(28)11-4-6-15-13(8-11)23-17(26(15)2)25-18-24-14-9-12(29-19(20,21)22)5-7-16(14)27(18)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;1-9(20)10-3-4-12-11(7-10)16-13(18(12)2)17-14(21)19-6-5-15-8-19;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/h4-9H,1-3H3,(H,23,24,25);3-8H,1-2H3,(H,27,28)(H,22,23,24);3-8H,1-2H3,(H,16,17,21);2-4,12H,1H3;2-4,13H,12H2,1H3;1-3H,11H2.

What are the key properties of N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline?

N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;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 1772.50 g/mol, XLogP of 17.14, 17 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;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 164975788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).