1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea

C22H20Cl3F3N2S — CID 89308791

About 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea

1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea (PubChem CID 89308791) has the molecular formula C22H20Cl3F3N2S and a molecular weight of 507.84 g/mol. Its IUPAC name is 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
• PubChem CID: 89308791
• Molecular Formula: C22H20Cl3F3N2S
• Molecular Weight: 507.84 g/mol
• Exact Mass: 506.04
• IUPAC Name: 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
• SMILES: CCNC(=S)NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
• InChI: InChI=1S/C22H20Cl3F3N2S/c1-2-29-21(31)30-19-8-5-13-9-12(3-6-15(13)19)4-7-16(22(26,27)28)14-10-17(23)20(25)18(24)11-14/h3-4,6-7,9-11,16,19H,2,5,8H2,1H3,(H2,29,30,31)/b7-4+
• InChIKey: LLPSCSYOSOJJSF-QPJJXVBHSA-N
• XLogP: 7.48
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.84
LogP ≤ 5	7.48
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-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea?

The IUPAC name of 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea (CID 89308791) is 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea.

What is the SMILES notation for 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea?

The canonical SMILES for 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea is CCNC(=S)NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.

What is the InChIKey of 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea?

The InChIKey is LLPSCSYOSOJJSF-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H20Cl3F3N2S/c1-2-29-21(31)30-19-8-5-13-9-12(3-6-15(13)19)4-7-16(22(26,27)28)14-10-17(23)20(25)18(24)11-14/h3-4,6-7,9-11,16,19H,2,5,8H2,1H3,(H2,29,30,31)/b7-4+.

What are the key properties of 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea?

1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea has a molecular weight of 507.84 g/mol, XLogP of 7.48, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea is sourced from PubChem (CID 89308791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).