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

C22H22ClF5N4OS — CID 3794822

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

N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 3794822) has the molecular formula C22H22ClF5N4OS and a molecular weight of 520.96 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
• PubChem CID: 3794822
• Molecular Formula: C22H22ClF5N4OS
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1
• InChI: InChI=1S/C22H22ClF5N4OS/c1-11(2)9-15(33)30-22(34)29-12-3-4-14(13(23)10-12)31-5-7-32(8-6-31)21-19(27)17(25)16(24)18(26)20(21)28/h3-4,10-11H,5-9H2,1-2H3,(H2,29,30,33,34)
• InChIKey: AMDQVOVBXFLPRB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	5.22
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]-3-methylbutanamide?

The IUPAC name of N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide (CID 3794822) is N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide.

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

The canonical SMILES for N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide is CC(C)CC(=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]-3-methylbutanamide?

The InChIKey is AMDQVOVBXFLPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF5N4OS/c1-11(2)9-15(33)30-22(34)29-12-3-4-14(13(23)10-12)31-5-7-32(8-6-31)21-19(27)17(25)16(24)18(26)20(21)28/h3-4,10-11H,5-9H2,1-2H3,(H2,29,30,33,34).

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

N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 520.96 g/mol, XLogP of 5.22, 5 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]-3-methylbutanamide is sourced from PubChem (CID 3794822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).