N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide

C131H146F17N21O7S5 — CID 159304497

About N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide

N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide (PubChem CID 159304497) has the molecular formula C131H146F17N21O7S5 and a molecular weight of 2610.05 g/mol. Its IUPAC name is N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide
• PubChem CID: 159304497
• Molecular Formula: C131H146F17N21O7S5
• Molecular Weight: 2610.05 g/mol
• Exact Mass: 2608.00
• IUPAC Name: N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCCCC2)cc1.Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCCCC2)cc1.Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCCCC2)cn1.O=C(NC(=O)c1cccnc1)Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1.O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1)c1ccc(F)cc1.O=C(NC(=S)Nc1cc(F)ccc1N1CCCCCCC1)c1cccnc1
• InChI: InChI=1S/2C23H26F3N3OS.C22H23F4N3OS.C22H25F3N4OS.C21H23F3N4O2.C20H23FN4OS/c2*1-16-7-9-17(10-8-16)21(30)28-22(31)27-19-15-18(23(24,25)26)11-12-20(19)29-13-5-3-2-4-6-14-29;23-17-9-6-15(7-10-17)20(30)28-21(31)27-18-14-16(22(24,25)26)8-11-19(18)29-12-4-2-1-3-5-13-29;1-15-7-8-16(14-26-15)20(30)28-21(31)27-18-13-17(22(23,24)25)9-10-19(18)29-11-5-3-2-4-6-12-29;22-21(23,24)16-8-9-18(28-11-4-2-1-3-5-12-28)17(13-16)26-20(30)27-19(29)15-7-6-10-25-14-15;21-16-8-9-18(25-11-4-2-1-3-5-12-25)17(13-16)23-20(27)24-19(26)15-7-6-10-22-14-15/h2*7-12,15H,2-6,13-14H2,1H3,(H2,27,28,30,31);6-11,14H,1-5,12-13H2,(H2,27,28,30,31);7-10,13-14H,2-6,11-12H2,1H3,(H2,27,28,30,31);6-10,13-14H,1-5,11-12H2,(H2,26,27,29,30);6-10,13-14H,1-5,11-12H2,(H2,23,24,26,27)
• InChIKey: LBTBHTKVMSCIGB-UHFFFAOYSA-N
• XLogP: 31.82
• TPSA: 321.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2610.05
LogP ≤ 5	31.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide?

The IUPAC name of N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide (CID 159304497) is N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide is Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCCCC2)cc1.Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCCCC2)cc1.Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCCCC2)cn1.O=C(NC(=O)c1cccnc1)Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1.O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1)c1ccc(F)cc1.O=C(NC(=S)Nc1cc(F)ccc1N1CCCCCCC1)c1cccnc1.

What is the InChIKey of N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide?

The InChIKey is LBTBHTKVMSCIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26F3N3OS.C22H23F4N3OS.C22H25F3N4OS.C21H23F3N4O2.C20H23FN4OS/c2*1-16-7-9-17(10-8-16)21(30)28-22(31)27-19-15-18(23(24,25)26)11-12-20(19)29-13-5-3-2-4-6-14-29;23-17-9-6-15(7-10-17)20(30)28-21(31)27-18-14-16(22(24,25)26)8-11-19(18)29-12-4-2-1-3-5-13-29;1-15-7-8-16(14-26-15)20(30)28-21(31)27-18-13-17(22(23,24)25)9-10-19(18)29-11-5-3-2-4-6-12-29;22-21(23,24)16-8-9-18(28-11-4-2-1-3-5-12-28)17(13-16)26-20(30)27-19(29)15-7-6-10-25-14-15;21-16-8-9-18(25-11-4-2-1-3-5-12-25)17(13-16)23-20(27)24-19(26)15-7-6-10-22-14-15/h2*7-12,15H,2-6,13-14H2,1H3,(H2,27,28,30,31);6-11,14H,1-5,12-13H2,(H2,27,28,30,31);7-10,13-14H,2-6,11-12H2,1H3,(H2,27,28,30,31);6-10,13-14H,1-5,11-12H2,(H2,26,27,29,30);6-10,13-14H,1-5,11-12H2,(H2,23,24,26,27).

What are the key properties of N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide?

N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide has a molecular weight of 2610.05 g/mol, XLogP of 31.82, 18 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide is sourced from PubChem (CID 159304497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).