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

C27H25F5N4OS — CID 3577001

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

N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 3577001) has the molecular formula C27H25F5N4OS and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
• PubChem CID: 3577001
• Molecular Formula: C27H25F5N4OS
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.17
• IUPAC Name: N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
• SMILES: CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1
• InChI: InChI=1S/C27H25F5N4OS/c1-15(2)16-3-5-17(6-4-16)26(37)34-27(38)33-18-7-9-19(10-8-18)35-11-13-36(14-12-35)25-23(31)21(29)20(28)22(30)24(25)32/h3-10,15H,11-14H2,1-2H3,(H2,33,34,37,38)
• InChIKey: VWHSALLWHITFMK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	5.96
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 N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?

The IUPAC name of N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 3577001) is N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

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

The canonical SMILES for N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1.

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

The InChIKey is VWHSALLWHITFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4OS/c1-15(2)16-3-5-17(6-4-16)26(37)34-27(38)33-18-7-9-19(10-8-18)35-11-13-36(14-12-35)25-23(31)21(29)20(28)22(30)24(25)32/h3-10,15H,11-14H2,1-2H3,(H2,33,34,37,38).

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

N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 548.58 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 3577001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).