2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide

C26H21Br2F4N3OS2 — CID 88765200

About 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide

2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide (PubChem CID 88765200) has the molecular formula C26H21Br2F4N3OS2 and a molecular weight of 691.41 g/mol. Its IUPAC name is 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

• Compound Name: 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
• PubChem CID: 88765200
• Molecular Formula: C26H21Br2F4N3OS2
• Molecular Weight: 691.41 g/mol
• Exact Mass: 688.94
• IUPAC Name: 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
• SMILES: CC(/N=C1\SCCN1C(=S)Nc1cccc(OC(F)(F)C(F)F)c1)(c1ccccc1)c1cc(Br)cc(Br)c1
• InChI: InChI=1S/C26H21Br2F4N3OS2/c1-25(16-6-3-2-4-7-16,17-12-18(27)14-19(28)13-17)34-24-35(10-11-38-24)23(37)33-20-8-5-9-21(15-20)36-26(31,32)22(29)30/h2-9,12-15,22H,10-11H2,1H3,(H,33,37)/b34-24-
• InChIKey: XXTZCOAODXWWQA-BCJTWVECSA-N
• XLogP: 8.51
• TPSA: 36.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.41
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?

The IUPAC name of 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide (CID 88765200) is 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide.

What is the SMILES notation for 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?

The canonical SMILES for 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide is CC(/N=C1\SCCN1C(=S)Nc1cccc(OC(F)(F)C(F)F)c1)(c1ccccc1)c1cc(Br)cc(Br)c1.

What is the InChIKey of 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?

The InChIKey is XXTZCOAODXWWQA-BCJTWVECSA-N. The full InChI is InChI=1S/C26H21Br2F4N3OS2/c1-25(16-6-3-2-4-7-16,17-12-18(27)14-19(28)13-17)34-24-35(10-11-38-24)23(37)33-20-8-5-9-21(15-20)36-26(31,32)22(29)30/h2-9,12-15,22H,10-11H2,1H3,(H,33,37)/b34-24-.

What are the key properties of 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?

2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide has a molecular weight of 691.41 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 88765200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).