(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C24H16Cl3F4N3O2S — CID 17334856

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

(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17334856) has the molecular formula C24H16Cl3F4N3O2S and a molecular weight of 592.83 g/mol. Its IUPAC name is (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17334856
• Molecular Formula: C24H16Cl3F4N3O2S
• Molecular Weight: 592.83 g/mol
• Exact Mass: 591.00
• IUPAC Name: (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1
• InChI: InChI=1S/C24H16Cl3F4N3O2S/c25-13-9-12(10-14(26)11-13)16-3-1-15(36-16)2-4-17(35)32-24(37)34-7-5-33(6-8-34)23-21(30)19(28)18(27)20(29)22(23)31/h1-4,9-11H,5-8H2,(H,32,35,37)/b4-2+
• InChIKey: JVAZJOBYVZQTLM-DUXPYHPUSA-N
• XLogP: 6.70
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	6.70
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17334856) is (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1.

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

The InChIKey is JVAZJOBYVZQTLM-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H16Cl3F4N3O2S/c25-13-9-12(10-14(26)11-13)16-3-1-15(36-16)2-4-17(35)32-24(37)34-7-5-33(6-8-34)23-21(30)19(28)18(27)20(29)22(23)31/h1-4,9-11H,5-8H2,(H,32,35,37)/b4-2+.

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

(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 592.83 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17334856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).