[4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate

C23H27F3N2O2S — CID 142949003

IUPAC[4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate
SMILESCC/C=C(/c1ccccc1OC)N(CC)/C(=N/C)SCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2O2S/c1-5-9-20(19-10-7-8-11-21(19)29-4)28(6-2)22(27-3)31-16-17-12-14-18(15-13-17)30-23(24,25)26/h7-15H,5-6,16H2,1-4H3/b20-9-,27-22-
InChIKeyJKGNWPHZABGILZ-JCFBFBRESA-N
MW452.54 g/mol
LogP6.59
Rot. Bonds8

About [4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate

[4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate (PubChem CID 142949003) has the molecular formula C23H27F3N2O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate
PubChem CID142949003
Molecular FormulaC23H27F3N2O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate
SMILESCC/C=C(/c1ccccc1OC)N(CC)/C(=N/C)SCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H27F3N2O2S/c1-5-9-20(19-10-7-8-11-21(19)29-4)28(6-2)22(27-3)31-16-17-12-14-18(15-13-17)30-23(24,25)26/h7-15H,5-6,16H2,1-4H3/b20-9-,27-22-
InChIKeyJKGNWPHZABGILZ-JCFBFBRESA-N
XLogP6.59
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969696
3-ethyl-4-(3-fluoro-4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 693862
N-(3-(3-(Dimethylamino)propyl)-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene)aniline
CID 396118
N-benzyl-5-(iodomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 45927218
(9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969246
(9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969247
(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969697
(13E)-8-(2-methoxyphenyl)-6-(4-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333501
2-{[(4-Fluorophenyl)methyl]sulfanyl}-6-[(2-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136079947
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-N-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 155538199
5-(4-methoxyphenyl)-7-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162655919
5-(4-methoxyphenyl)-7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162656346

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate (CID 142949003) is [4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate is CC/C=C(/c1ccccc1OC)N(CC)/C(=N/C)SCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate?
The InChIKey is JKGNWPHZABGILZ-JCFBFBRESA-N. The full InChI is InChI=1S/C23H27F3N2O2S/c1-5-9-20(19-10-7-8-11-21(19)29-4)28(6-2)22(27-3)31-16-17-12-14-18(15-13-17)30-23(24,25)26/h7-15H,5-6,16H2,1-4H3/b20-9-,27-22-.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate?
[4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate has a molecular weight of 452.54 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 142949003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).