N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide

C21H16Cl4F3NS — CID 89309717

IUPACN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide
SMILESFC(F)(F)C(/C=C/c1ccc(CNC(=S)C2CC2)c(Cl)c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C21H16Cl4F3NS/c22-16-7-11(1-3-13(16)10-29-20(30)12-4-5-12)2-6-15(21(26,27)28)14-8-17(23)19(25)18(24)9-14/h1-3,6-9,12,15H,4-5,10H2,(H,29,30)/b6-2+
InChIKeyZTVBOSJSWGLQGE-QHHAFSJGSA-N
MW513.24 g/mol
LogP8.49
Rot. Bonds6

About N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide

N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide (PubChem CID 89309717) has the molecular formula C21H16Cl4F3NS and a molecular weight of 513.24 g/mol. Its IUPAC name is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide
PubChem CID89309717
Molecular FormulaC21H16Cl4F3NS
Molecular Weight513.24 g/mol
Exact Mass510.97
IUPAC NameN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide
SMILESFC(F)(F)C(/C=C/c1ccc(CNC(=S)C2CC2)c(Cl)c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C21H16Cl4F3NS/c22-16-7-11(1-3-13(16)10-29-20(30)12-4-5-12)2-6-15(21(26,27)28)14-8-17(23)19(25)18(24)9-14/h1-3,6-9,12,15H,4-5,10H2,(H,29,30)/b6-2+
InChIKeyZTVBOSJSWGLQGE-QHHAFSJGSA-N
XLogP8.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.24
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 67217815
(2-Chloro-4-cyclopropyl-benzyl)-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine
CID 69342626
4-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 71277019
(E)-(2-chloro-4-(3-(3,4,5-trichlorophenyl)-4,4,4-trifluorobut-1-en-1-yl)phenyl)methanamine
CID 86675206
(E)-1-(2-Chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-3-ethylthiourea
CID 86722546
2-(3,4-dichlorophenyl)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]ethanamine
CID 87542374
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
CID 89309740
1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea
CID 89309788
2-methyl-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 90216417
2-methyl-N-[2-methyl-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(E)-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 90226529
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 90226551
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide?
The IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide (CID 89309717) is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide.
What is the SMILES notation for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide?
The canonical SMILES for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide is FC(F)(F)C(/C=C/c1ccc(CNC(=S)C2CC2)c(Cl)c1)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide?
The InChIKey is ZTVBOSJSWGLQGE-QHHAFSJGSA-N. The full InChI is InChI=1S/C21H16Cl4F3NS/c22-16-7-11(1-3-13(16)10-29-20(30)12-4-5-12)2-6-15(21(26,27)28)14-8-17(23)19(25)18(24)9-14/h1-3,6-9,12,15H,4-5,10H2,(H,29,30)/b6-2+.
What are the key properties of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide?
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide has a molecular weight of 513.24 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide is sourced from PubChem (CID 89309717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).