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

C23H20Cl3F3N2S — CID 171924404

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

1-methyl-3-[2-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]ethylidene]thiourea (PubChem CID 171924404) has the molecular formula C23H20Cl3F3N2S and a molecular weight of 519.85 g/mol. Its IUPAC name is 1-methyl-3-[2-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]ethylidene]thiourea.

Molecular Properties

• Compound Name: 1-methyl-3-[2-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]ethylidene]thiourea
• PubChem CID: 171924404
• Molecular Formula: C23H20Cl3F3N2S
• Molecular Weight: 519.85 g/mol
• Exact Mass: 518.04
• IUPAC Name: 1-methyl-3-[2-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]ethylidene]thiourea
• SMILES: CNC(=S)N=CCC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
• InChI: InChI=1S/C23H20Cl3F3N2S/c1-30-22(32)31-9-8-14-4-5-15-10-13(2-6-17(14)15)3-7-18(23(27,28)29)16-11-19(24)21(26)20(25)12-16/h2-3,6-7,9-12,14,18H,4-5,8H2,1H3,(H,30,32)/b7-3+,31-9?
• InChIKey: SMJAEGLBFXGLGC-XGXAHHHSSA-N
• XLogP: 8.00
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.85
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-methyl-3-[2-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]ethylidene]thiourea (CID 171924404) is 1-methyl-3-[2-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]ethylidene]thiourea.

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

The canonical SMILES for 1-methyl-3-[2-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]ethylidene]thiourea is CNC(=S)N=CCC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.

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

The InChIKey is SMJAEGLBFXGLGC-XGXAHHHSSA-N. The full InChI is InChI=1S/C23H20Cl3F3N2S/c1-30-22(32)31-9-8-14-4-5-15-10-13(2-6-17(14)15)3-7-18(23(27,28)29)16-11-19(24)21(26)20(25)12-16/h2-3,6-7,9-12,14,18H,4-5,8H2,1H3,(H,30,32)/b7-3+,31-9?.

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

1-methyl-3-[2-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]ethylidene]thiourea has a molecular weight of 519.85 g/mol, XLogP of 8.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[2-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]ethylidene]thiourea is sourced from PubChem (CID 171924404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).