2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide

C18H15F4N3OS2 — CID 12784266

About 2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide

2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide (PubChem CID 12784266) has the molecular formula C18H15F4N3OS2 and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

• Compound Name: 2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
• PubChem CID: 12784266
• Molecular Formula: C18H15F4N3OS2
• Molecular Weight: 429.46 g/mol
• Exact Mass: 429.06
• IUPAC Name: 2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
• SMILES: FC(F)C(F)(F)Oc1cccc(NC(=S)N2CCS/C2=N\c2ccccc2)c1
• InChI: InChI=1S/C18H15F4N3OS2/c19-15(20)18(21,22)26-14-8-4-7-13(11-14)23-16(27)25-9-10-28-17(25)24-12-5-2-1-3-6-12/h1-8,11,15H,9-10H2,(H,23,27)/b24-17-
• InChIKey: PARNWBVFQWNEPH-ULJHMMPZSA-N
• XLogP: 5.36
• TPSA: 36.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.46
LogP ≤ 5	5.36
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-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide?

The IUPAC name of 2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide (CID 12784266) is 2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide.

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

The canonical SMILES for 2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide is FC(F)C(F)(F)Oc1cccc(NC(=S)N2CCS/C2=N\c2ccccc2)c1.

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

The InChIKey is PARNWBVFQWNEPH-ULJHMMPZSA-N. The full InChI is InChI=1S/C18H15F4N3OS2/c19-15(20)18(21,22)26-14-8-4-7-13(11-14)23-16(27)25-9-10-28-17(25)24-12-5-2-1-3-6-12/h1-8,11,15H,9-10H2,(H,23,27)/b24-17-.

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

2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide has a molecular weight of 429.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 12784266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).