N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide

C22H13Cl3F10N2S2 — CID 130237058

About N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide

N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 130237058) has the molecular formula C22H13Cl3F10N2S2 and a molecular weight of 665.83 g/mol. Its IUPAC name is N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

• Compound Name: N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide
• PubChem CID: 130237058
• Molecular Formula: C22H13Cl3F10N2S2
• Molecular Weight: 665.83 g/mol
• Exact Mass: 663.94
• IUPAC Name: N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide
• SMILES: F/C(=C\C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccc(C(=S)NCC(=S)NCC(F)(F)F)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H13Cl3F10N2S2/c23-14-4-10(5-15(24)18(14)25)12(21(30,31)32)6-16(26)9-1-2-11(13(3-9)22(33,34)35)19(39)36-7-17(38)37-8-20(27,28)29/h1-6,12H,7-8H2,(H,36,39)(H,37,38)/b16-6-
• InChIKey: XQZKUQRGHNRARJ-SOFYXZRVSA-N
• XLogP: 9.07
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide?

The IUPAC name of N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide (CID 130237058) is N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide.

What is the SMILES notation for N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide?

The canonical SMILES for N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide is F/C(=C\C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccc(C(=S)NCC(=S)NCC(F)(F)F)c(C(F)(F)F)c1.

What is the InChIKey of N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide?

The InChIKey is XQZKUQRGHNRARJ-SOFYXZRVSA-N. The full InChI is InChI=1S/C22H13Cl3F10N2S2/c23-14-4-10(5-15(24)18(14)25)12(21(30,31)32)6-16(26)9-1-2-11(13(3-9)22(33,34)35)19(39)36-7-17(38)37-8-20(27,28)29/h1-6,12H,7-8H2,(H,36,39)(H,37,38)/b16-6-.

What are the key properties of N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide?

N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 665.83 g/mol, XLogP of 9.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 130237058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).