3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine

C19H24F3N4OS+ — CID 162540663

IUPAC3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine
SMILESFC(F)(F)c1ccc(C(CCn2ccnc2)=NOCC[S+]2CCNCC2)cc1
InChIInChI=1S/C19H24F3N4OS/c20-19(21,22)17-3-1-16(2-4-17)18(5-9-26-10-6-24-15-26)25-27-11-14-28-12-7-23-8-13-28/h1-4,6,10,15,23H,5,7-9,11-14H2/q+1
InChIKeyJCNZEHSPLNWDIF-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.93
Rot. Bonds8

About 3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine

3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine (PubChem CID 162540663) has the molecular formula C19H24F3N4OS+ and a molecular weight of 413.49 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine
PubChem CID162540663
Molecular FormulaC19H24F3N4OS+
Molecular Weight413.49 g/mol
Exact Mass413.16
IUPAC Name3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine
SMILESFC(F)(F)c1ccc(C(CCn2ccnc2)=NOCC[S+]2CCNCC2)cc1
InChIInChI=1S/C19H24F3N4OS/c20-19(21,22)17-3-1-16(2-4-17)18(5-9-26-10-6-24-15-26)25-27-11-14-28-12-7-23-8-13-28/h1-4,6,10,15,23H,5,7-9,11-14H2/q+1
InChIKeyJCNZEHSPLNWDIF-UHFFFAOYSA-N
XLogP2.93
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[3-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
CID 21467438
2-[[4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butylidene]amino]oxyethanamine;dihydrochloride
CID 73474165
2-[[3-imidazol-1-yl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxyethanamine
CID 54052375
4-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 19078351
2-[(E)-[1-(4-fluorophenyl)-4-imidazol-1-ylbutylidene]amino]oxyethanamine;dihydrochloride
CID 19078329
2-[(4-imidazol-1-yl-1-phenylbutylidene)amino]oxyethanamine;dihydrochloride
CID 73474169
N-(2-aminoethoxy)-5-imidazol-1-yl-1-[4-(trifluoromethyl)phenyl]pent-1-en-1-amine
CID 57142142
2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60658022
(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 10313784
1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421173
(Z)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethanimine
CID 88721100
2-(4-fluorophenyl)-5-imidazol-1-ylpentan-2-ol
CID 22763069

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine?
The IUPAC name of 3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine (CID 162540663) is 3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine.
What is the SMILES notation for 3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine?
The canonical SMILES for 3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine is FC(F)(F)c1ccc(C(CCn2ccnc2)=NOCC[S+]2CCNCC2)cc1.
What is the InChIKey of 3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine?
The InChIKey is JCNZEHSPLNWDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N4OS/c20-19(21,22)17-3-1-16(2-4-17)18(5-9-26-10-6-24-15-26)25-27-11-14-28-12-7-23-8-13-28/h1-4,6,10,15,23H,5,7-9,11-14H2/q+1.
What are the key properties of 3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine?
3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine has a molecular weight of 413.49 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-(2-thiomorpholin-1-ium-1-ylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-imine is sourced from PubChem (CID 162540663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).