3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C24H18BrF5N4OS — CID 17318228

About 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17318228) has the molecular formula C24H18BrF5N4OS and a molecular weight of 585.40 g/mol. Its IUPAC name is 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 17318228
• Molecular Formula: C24H18BrF5N4OS
• Molecular Weight: 585.40 g/mol
• Exact Mass: 584.03
• IUPAC Name: 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cccc(Br)c1
• InChI: InChI=1S/C24H18BrF5N4OS/c25-14-3-1-2-13(12-14)23(35)32-24(36)31-15-4-6-16(7-5-15)33-8-10-34(11-9-33)22-20(29)18(27)17(26)19(28)21(22)30/h1-7,12H,8-11H2,(H2,31,32,35,36)
• InChIKey: RLYKVXNEOYPTHZ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.40
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17318228) is 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The InChIKey is RLYKVXNEOYPTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF5N4OS/c25-14-3-1-2-13(12-14)23(35)32-24(36)31-15-4-6-16(7-5-15)33-8-10-34(11-9-33)22-20(29)18(27)17(26)19(28)21(22)30/h1-7,12H,8-11H2,(H2,31,32,35,36).

What are the key properties of 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 585.40 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17318228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).