N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone

C81H92ClF3N18O19S — CID 176543568

About N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone

N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone (PubChem CID 176543568) has the molecular formula C81H92ClF3N18O19S and a molecular weight of 1746.25 g/mol. Its IUPAC name is N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone
• PubChem CID: 176543568
• Molecular Formula: C81H92ClF3N18O19S
• Molecular Weight: 1746.25 g/mol
• Exact Mass: 1744.61
• IUPAC Name: N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone
• SMILES: CCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NCCOC)c(N)c1.CCc1ccc(NCCOC)c([N+](=O)[O-])c1.COCCn1c(N)nc2cc(C(C)=O)ccc21.COCCn1c(NC(=S)n2ccnc2)nc2cc(C(C)=O)ccc21.COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(C)=O)ccc21.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C20H18F3N5O3.C16H17N5O2S.C12H15N3O2.C11H16N2O3.C11H18N2O.C8H8ClNO2.3CO2/c1-11(29)12-3-6-17-16(9-12)26-19(28(17)7-8-30-2)27-18-24-14-5-4-13(10-15(14)25-18)31-20(21,22)23;1-11(22)12-3-4-14-13(9-12)18-15(21(14)7-8-23-2)19-16(24)20-6-5-17-10-20;1-8(16)9-3-4-11-10(7-9)14-12(13)15(11)5-6-17-2;1-3-9-4-5-10(12-6-7-16-2)11(8-9)13(14)15;1-3-9-4-5-11(10(12)8-9)13-6-7-14-2;1-2-6-3-4-7(9)8(5-6)10(11)12;3*2-1-3/h3-6,9-10H,7-8H2,1-2H3,(H2,24,25,26,27);3-6,9-10H,7-8H2,1-2H3,(H,18,19,24);3-4,7H,5-6H2,1-2H3,(H2,13,14);4-5,8,12H,3,6-7H2,1-2H3;4-5,8,13H,3,6-7,12H2,1-2H3;3-5H,2H2,1H3
• InChIKey: IYCMLVFYGNPJBZ-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 495.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1746.25
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The IUPAC name of N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone (CID 176543568) is N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone.

What is the SMILES notation for N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The canonical SMILES for N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone is CCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NCCOC)c(N)c1.CCc1ccc(NCCOC)c([N+](=O)[O-])c1.COCCn1c(N)nc2cc(C(C)=O)ccc21.COCCn1c(NC(=S)n2ccnc2)nc2cc(C(C)=O)ccc21.COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(C)=O)ccc21.O=C=O.O=C=O.O=C=O.

What is the InChIKey of N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone?

The InChIKey is IYCMLVFYGNPJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3.C16H17N5O2S.C12H15N3O2.C11H16N2O3.C11H18N2O.C8H8ClNO2.3CO2/c1-11(29)12-3-6-17-16(9-12)26-19(28(17)7-8-30-2)27-18-24-14-5-4-13(10-15(14)25-18)31-20(21,22)23;1-11(22)12-3-4-14-13(9-12)18-15(21(14)7-8-23-2)19-16(24)20-6-5-17-10-20;1-8(16)9-3-4-11-10(7-9)14-12(13)15(11)5-6-17-2;1-3-9-4-5-10(12-6-7-16-2)11(8-9)13(14)15;1-3-9-4-5-11(10(12)8-9)13-6-7-14-2;1-2-6-3-4-7(9)8(5-6)10(11)12;3*2-1-3/h3-6,9-10H,7-8H2,1-2H3,(H2,24,25,26,27);3-6,9-10H,7-8H2,1-2H3,(H,18,19,24);3-4,7H,5-6H2,1-2H3,(H2,13,14);4-5,8,12H,3,6-7H2,1-2H3;4-5,8,13H,3,6-7,12H2,1-2H3;3-5H,2H2,1H3;;;.

What are the key properties of N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone?

N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone has a molecular weight of 1746.25 g/mol, XLogP of 13.36, 29 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]imidazole-1-carbothioamide;1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(2-methoxyethyl)benzene-1,2-diamine;4-ethyl-N-(2-methoxyethyl)-2-nitroaniline;1-[1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone is sourced from PubChem (CID 176543568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).