N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

C22H14Cl3F4N3O2S — CID 17334833

About N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17334833) has the molecular formula C22H14Cl3F4N3O2S and a molecular weight of 566.79 g/mol. Its IUPAC name is N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 17334833
• Molecular Formula: C22H14Cl3F4N3O2S
• Molecular Weight: 566.79 g/mol
• Exact Mass: 564.98
• IUPAC Name: N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C22H14Cl3F4N3O2S/c23-10-1-2-11(12(24)9-10)13-3-4-14(34-13)21(33)30-22(35)32-7-5-31(6-8-32)20-18(28)16(26)15(25)17(27)19(20)29/h1-4,9H,5-8H2,(H,30,33,35)
• InChIKey: WJVQUNPRBRPHGC-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (CID 17334833) is N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The InChIKey is WJVQUNPRBRPHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3F4N3O2S/c23-10-1-2-11(12(24)9-10)13-3-4-14(34-13)21(33)30-22(35)32-7-5-31(6-8-32)20-18(28)16(26)15(25)17(27)19(20)29/h1-4,9H,5-8H2,(H,30,33,35).

What are the key properties of N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 566.79 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17334833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).