2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide

C22H14BrCl3F6N2OS — CID 76903177

IUPAC2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESC=C(NC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H14BrCl3F6N2OS/c1-10(19(35)33-9-21(27,28)29)34-20(36)13-4-2-11(6-15(13)23)3-5-14(22(30,31)32)12-7-16(24)18(26)17(25)8-12/h2-8,14H,1,9H2,(H,33,35)(H,34,36)/b5-3+
InChIKeyIWVXVLWEEFABJN-HWKANZROSA-N
MW654.68 g/mol
LogP8.23
Rot. Bonds7

About 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide

2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 76903177) has the molecular formula C22H14BrCl3F6N2OS and a molecular weight of 654.68 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID76903177
Molecular FormulaC22H14BrCl3F6N2OS
Molecular Weight654.68 g/mol
Exact Mass651.90
IUPAC Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESC=C(NC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H14BrCl3F6N2OS/c1-10(19(35)33-9-21(27,28)29)34-20(36)13-4-2-11(6-15(13)23)3-5-14(22(30,31)32)12-7-16(24)18(26)17(25)8-12/h2-8,14H,1,9H2,(H,33,35)(H,34,36)/b5-3+
InChIKeyIWVXVLWEEFABJN-HWKANZROSA-N
XLogP8.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.68
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 76903177) is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide is C=C(NC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is IWVXVLWEEFABJN-HWKANZROSA-N. The full InChI is InChI=1S/C22H14BrCl3F6N2OS/c1-10(19(35)33-9-21(27,28)29)34-20(36)13-4-2-11(6-15(13)23)3-5-14(22(30,31)32)12-7-16(24)18(26)17(25)8-12/h2-8,14H,1,9H2,(H,33,35)(H,34,36)/b5-3+.
What are the key properties of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 654.68 g/mol, XLogP of 8.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 76903177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).