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

C21H18Cl3F3N2S — CID 123731937

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

1-methyl-3-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea (PubChem CID 123731937) has the molecular formula C21H18Cl3F3N2S and a molecular weight of 493.81 g/mol. Its IUPAC name is 1-methyl-3-[5-[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-methyl-3-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
• PubChem CID: 123731937
• Molecular Formula: C21H18Cl3F3N2S
• Molecular Weight: 493.81 g/mol
• Exact Mass: 492.02
• IUPAC Name: 1-methyl-3-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
• SMILES: CNC(=S)NC1CCc2cc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
• InChI: InChI=1S/C21H18Cl3F3N2S/c1-28-20(30)29-18-7-4-12-8-11(2-5-14(12)18)3-6-15(21(25,26)27)13-9-16(22)19(24)17(23)10-13/h2-3,5-6,8-10,15,18H,4,7H2,1H3,(H2,28,29,30)
• InChIKey: GCKPRYWDCUVNPF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.81
LogP ≤ 5	7.09
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-methyl-3-[5-[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-methyl-3-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea (CID 123731937) is 1-methyl-3-[5-[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-methyl-3-[5-[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-methyl-3-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea is CNC(=S)NC1CCc2cc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.

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

The InChIKey is GCKPRYWDCUVNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3F3N2S/c1-28-20(30)29-18-7-4-12-8-11(2-5-14(12)18)3-6-15(21(25,26)27)13-9-16(22)19(24)17(23)10-13/h2-3,5-6,8-10,15,18H,4,7H2,1H3,(H2,28,29,30).

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

1-methyl-3-[5-[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 493.81 g/mol, XLogP of 7.09, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[5-[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 123731937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).