1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea

C20H17Cl4F3N2S — CID 86722546

About 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea

1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea (PubChem CID 86722546) has the molecular formula C20H17Cl4F3N2S and a molecular weight of 516.24 g/mol. Its IUPAC name is 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea.

Molecular Properties

• Compound Name: 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea
• PubChem CID: 86722546
• Molecular Formula: C20H17Cl4F3N2S
• Molecular Weight: 516.24 g/mol
• Exact Mass: 513.98
• IUPAC Name: 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea
• SMILES: CCNC(=S)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C20H17Cl4F3N2S/c1-2-28-19(30)29-10-12-5-3-11(7-15(12)21)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,2,10H2,1H3,(H2,28,29,30)/b6-4+
• InChIKey: LLAMQYRPIAJNOB-GQCTYLIASA-N
• XLogP: 7.64
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.24
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea?

The IUPAC name of 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea (CID 86722546) is 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea.

What is the SMILES notation for 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea?

The canonical SMILES for 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea is CCNC(=S)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.

What is the InChIKey of 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea?

The InChIKey is LLAMQYRPIAJNOB-GQCTYLIASA-N. The full InChI is InChI=1S/C20H17Cl4F3N2S/c1-2-28-19(30)29-10-12-5-3-11(7-15(12)21)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,2,10H2,1H3,(H2,28,29,30)/b6-4+.

What are the key properties of 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea?

1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea has a molecular weight of 516.24 g/mol, XLogP of 7.64, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea is sourced from PubChem (CID 86722546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).