2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

C23H18Cl4F6N2S2 — CID 90226722

IUPAC2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
SMILESCC(C)(NC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=S)NCC(F)(F)F
InChIInChI=1S/C23H18Cl4F6N2S2/c1-21(2,20(37)34-10-22(28,29)30)35-19(36)13-5-3-11(7-15(13)24)4-6-14(23(31,32)33)12-8-16(25)18(27)17(26)9-12/h3-9,14H,10H2,1-2H3,(H,34,37)(H,35,36)/b6-4+
InChIKeyHSACZYUMEUVSIJ-GQCTYLIASA-N
MW642.35 g/mol
LogP9.18
Rot. Bonds7

About 2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (PubChem CID 90226722) has the molecular formula C23H18Cl4F6N2S2 and a molecular weight of 642.35 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
PubChem CID90226722
Molecular FormulaC23H18Cl4F6N2S2
Molecular Weight642.35 g/mol
Exact Mass639.96
IUPAC Name2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
SMILESCC(C)(NC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=S)NCC(F)(F)F
InChIInChI=1S/C23H18Cl4F6N2S2/c1-21(2,20(37)34-10-22(28,29)30)35-19(36)13-5-3-11(7-15(13)24)4-6-14(23(31,32)33)12-8-16(25)18(27)17(26)9-12/h3-9,14H,10H2,1-2H3,(H,34,37)(H,35,36)/b6-4+
InChIKeyHSACZYUMEUVSIJ-GQCTYLIASA-N
XLogP9.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.35
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The IUPAC name of 2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (CID 90226722) is 2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The canonical SMILES for 2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is CC(C)(NC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=S)NCC(F)(F)F.
What is the InChIKey of 2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The InChIKey is HSACZYUMEUVSIJ-GQCTYLIASA-N. The full InChI is InChI=1S/C23H18Cl4F6N2S2/c1-21(2,20(37)34-10-22(28,29)30)35-19(36)13-5-3-11(7-15(13)24)4-6-14(23(31,32)33)12-8-16(25)18(27)17(26)9-12/h3-9,14H,10H2,1-2H3,(H,34,37)(H,35,36)/b6-4+.
What are the key properties of 2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide has a molecular weight of 642.35 g/mol, XLogP of 9.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 90226722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).