4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane

C44H44Br2Cl2N10O4S — CID 158075439

About 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane

4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane (PubChem CID 158075439) has the molecular formula C44H44Br2Cl2N10O4S and a molecular weight of 1039.68 g/mol. Its IUPAC name is 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane.

Molecular Properties

• Compound Name: 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane
• PubChem CID: 158075439
• Molecular Formula: C44H44Br2Cl2N10O4S
• Molecular Weight: 1039.68 g/mol
• Exact Mass: 1036.10
• IUPAC Name: 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane
• SMILES: CC.CNC(=O)c1cc(Oc2ccc(NC)c(N)c2)ccn1.CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(Br)c2)n3C)ccn1.S=CNc1ccc(Cl)c(Br)c1
• InChI: InChI=1S/C21H17BrClN5O2.C14H16N4O2.C7H5BrClNS.C2H6/c1-24-20(29)18-11-14(7-8-25-18)30-13-4-6-19-17(10-13)27-21(28(19)2)26-12-3-5-16(23)15(22)9-12;1-16-12-4-3-9(7-11(12)15)20-10-5-6-18-13(8-10)14(19)17-2;8-6-3-5(10-4-11)1-2-7(6)9;1-2/h3-11H,1-2H3,(H,24,29)(H,26,27);3-8,16H,15H2,1-2H3,(H,17,19);1-4H,(H,10,11);1-2H3
• InChIKey: FMHSGNNVGYHPFI-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 182.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.68
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane?

The IUPAC name of 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane (CID 158075439) is 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane.

What is the SMILES notation for 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane?

The canonical SMILES for 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane is CC.CNC(=O)c1cc(Oc2ccc(NC)c(N)c2)ccn1.CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(Br)c2)n3C)ccn1.S=CNc1ccc(Cl)c(Br)c1.

What is the InChIKey of 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane?

The InChIKey is FMHSGNNVGYHPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN5O2.C14H16N4O2.C7H5BrClNS.C2H6/c1-24-20(29)18-11-14(7-8-25-18)30-13-4-6-19-17(10-13)27-21(28(19)2)26-12-3-5-16(23)15(22)9-12;1-16-12-4-3-9(7-11(12)15)20-10-5-6-18-13(8-10)14(19)17-2;8-6-3-5(10-4-11)1-2-7(6)9;1-2/h3-11H,1-2H3,(H,24,29)(H,26,27);3-8,16H,15H2,1-2H3,(H,17,19);1-4H,(H,10,11);1-2H3.

What are the key properties of 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane?

4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane has a molecular weight of 1039.68 g/mol, XLogP of 11.63, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane is sourced from PubChem (CID 158075439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).