(E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide

C20H22N2O3S — CID 87641050

IUPAC(E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide
SMILESCN(CCCOc1ccc(C(=S)NO)cc1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H22N2O3S/c1-22(19(23)13-8-16-6-3-2-4-7-16)14-5-15-25-18-11-9-17(10-12-18)20(26)21-24/h2-4,6-13,24H,5,14-15H2,1H3,(H,21,26)/b13-8+
InChIKeyVNRKQHWAXGWIOP-MDWZMJQESA-N
MW370.47 g/mol
LogP3.28
Rot. Bonds8

About (E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide

(E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide (PubChem CID 87641050) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide
PubChem CID87641050
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide
SMILESCN(CCCOc1ccc(C(=S)NO)cc1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H22N2O3S/c1-22(19(23)13-8-16-6-3-2-4-7-16)14-5-15-25-18-11-9-17(10-12-18)20(26)21-24/h2-4,6-13,24H,5,14-15H2,1H3,(H,21,26)/b13-8+
InChIKeyVNRKQHWAXGWIOP-MDWZMJQESA-N
XLogP3.28
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[2-[2-hydroxyethyl-[(E)-3-phenylprop-2-enoyl]amino]ethoxy]benzamide
CID 87108348
(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide
CID 82104134
(E)-N-[(2R)-1-[4-(hydroxycarbamothioyl)phenoxy]-3-phenylpropan-2-yl]-3-phenylprop-2-enamide
CID 87641551
(E)-N-methyl-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 11184674
(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
CID 118715723
(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 87641139
(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874915
N-[4-(dimethylamino)butyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 162878387
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 87640882
(E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide
CID 87642239
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide (CID 87641050) is (E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide is CN(CCCOc1ccc(C(=S)NO)cc1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide?
The InChIKey is VNRKQHWAXGWIOP-MDWZMJQESA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-22(19(23)13-8-16-6-3-2-4-7-16)14-5-15-25-18-11-9-17(10-12-18)20(26)21-24/h2-4,6-13,24H,5,14-15H2,1H3,(H,21,26)/b13-8+.
What are the key properties of (E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide?
(E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide has a molecular weight of 370.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 87641050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).