3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea

C21H19Cl4F3N2S — CID 123653904

IUPAC3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea
SMILESCCN(C)C(=S)NCc1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C21H19Cl4F3N2S/c1-3-30(2)20(31)29-11-13-6-4-12(8-16(13)22)5-7-15(21(26,27)28)14-9-17(23)19(25)18(24)10-14/h4-10,15H,3,11H2,1-2H3,(H,29,31)
InChIKeyIISRYRRKPQWNJQ-UHFFFAOYSA-N
MW530.27 g/mol
LogP7.99
Rot. Bonds6

About 3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea

3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea (PubChem CID 123653904) has the molecular formula C21H19Cl4F3N2S and a molecular weight of 530.27 g/mol. Its IUPAC name is 3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea.

Molecular Properties

Compound Name3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea
PubChem CID123653904
Molecular FormulaC21H19Cl4F3N2S
Molecular Weight530.27 g/mol
Exact Mass528.00
IUPAC Name3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea
SMILESCCN(C)C(=S)NCc1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C21H19Cl4F3N2S/c1-3-30(2)20(31)29-11-13-6-4-12(8-16(13)22)5-7-15(21(26,27)28)14-9-17(23)19(25)18(24)10-14/h4-10,15H,3,11H2,1-2H3,(H,29,31)
InChIKeyIISRYRRKPQWNJQ-UHFFFAOYSA-N
XLogP7.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.27
LogP ≤ 57.99
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

Urea, 1,3-bis(3,4-dichlorobenzyl)-2-thio-
CID 3034612
1-(3,4-Dichlorobenzyl)-3-(4-fluorobenzyl)thiourea
CID 17267924
1-(3,4-Dichlorobenzyl)-3-(2,2,2-trifluoroethyl)thiourea
CID 14801046
(E)-1-methyl-3-(5-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)-but-1-enyl)-2,3-dihydro-1H-inden-1-yl)thiourea
CID 86675159
(E)-3-(2-chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-1,1-dimethylurea
CID 86675205
(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
1-prop-2-enyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
CID 89308700
1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
CID 89308791
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarbothioamide
CID 89309717
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-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 90226551

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea?
The IUPAC name of 3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea (CID 123653904) is 3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea.
What is the SMILES notation for 3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea?
The canonical SMILES for 3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea is CCN(C)C(=S)NCc1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea?
The InChIKey is IISRYRRKPQWNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl4F3N2S/c1-3-30(2)20(31)29-11-13-6-4-12(8-16(13)22)5-7-15(21(26,27)28)14-9-17(23)19(25)18(24)10-14/h4-10,15H,3,11H2,1-2H3,(H,29,31).
What are the key properties of 3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea?
3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea has a molecular weight of 530.27 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea is sourced from PubChem (CID 123653904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).