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

C21H20ClF5N4OS — CID 3335429

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

N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 3335429) has the molecular formula C21H20ClF5N4OS and a molecular weight of 506.93 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
• PubChem CID: 3335429
• Molecular Formula: C21H20ClF5N4OS
• Molecular Weight: 506.93 g/mol
• Exact Mass: 506.10
• IUPAC Name: N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1
• InChI: InChI=1S/C21H20ClF5N4OS/c1-10(2)20(32)29-21(33)28-11-3-4-13(12(22)9-11)30-5-7-31(8-6-30)19-17(26)15(24)14(23)16(25)18(19)27/h3-4,9-10H,5-8H2,1-2H3,(H2,28,29,32,33)
• InChIKey: LNAWVLOTUZBIOB-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.93
LogP ≤ 5	4.83
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-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide?

The IUPAC name of N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide (CID 3335429) is N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide.

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

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

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

The InChIKey is LNAWVLOTUZBIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF5N4OS/c1-10(2)20(32)29-21(33)28-11-3-4-13(12(22)9-11)30-5-7-31(8-6-30)19-17(26)15(24)14(23)16(25)18(19)27/h3-4,9-10H,5-8H2,1-2H3,(H2,28,29,32,33).

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

N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide has a molecular weight of 506.93 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 3335429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).