(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one

C15H20N2OS — CID 115344240

IUPAC(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccc(N)cc2)CC(C)S1
InChIInChI=1S/C15H20N2OS/c1-11-9-17(10-12(2)19-11)15(18)8-5-13-3-6-14(16)7-4-13/h3-8,11-12H,9-10,16H2,1-2H3/b8-5+
InChIKeyHFHMITRFPHSFMM-VMPITWQZSA-N
MW276.41 g/mol
LogP2.63
Rot. Bonds2

About (E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one (PubChem CID 115344240) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one
PubChem CID115344240
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccc(N)cc2)CC(C)S1
InChIInChI=1S/C15H20N2OS/c1-11-9-17(10-12(2)19-11)15(18)8-5-13-3-6-14(16)7-4-13/h3-8,11-12H,9-10,16H2,1-2H3/b8-5+
InChIKeyHFHMITRFPHSFMM-VMPITWQZSA-N
XLogP2.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 107217578
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpiperidine-3-carboxamide
CID 103195240
2-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 115344455
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 115343364
(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 115342949
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
CID 115344833
(E)-3-(4-aminophenyl)-1-(2,5-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 115342884
1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 76982559

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one (CID 115344240) is (E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one is CC1CN(C(=O)/C=C/c2ccc(N)cc2)CC(C)S1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one?
The InChIKey is HFHMITRFPHSFMM-VMPITWQZSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11-9-17(10-12(2)19-11)15(18)8-5-13-3-6-14(16)7-4-13/h3-8,11-12H,9-10,16H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one has a molecular weight of 276.41 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 115344240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).