(E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide

C16H16N2O4S — CID 87642239

IUPAC(E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccoc1)NCCOc1ccc(C(=S)NO)cc1
InChIInChI=1S/C16H16N2O4S/c19-15(6-1-12-7-9-21-11-12)17-8-10-22-14-4-2-13(3-5-14)16(23)18-20/h1-7,9,11,20H,8,10H2,(H,17,19)(H,18,23)/b6-1+
InChIKeyZHNSGRDZLABPPC-LZCJLJQNSA-N
MW332.38 g/mol
LogP2.14
Rot. Bonds7

About (E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide

(E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide (PubChem CID 87642239) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide
PubChem CID87642239
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccoc1)NCCOc1ccc(C(=S)NO)cc1
InChIInChI=1S/C16H16N2O4S/c19-15(6-1-12-7-9-21-11-12)17-8-10-22-14-4-2-13(3-5-14)16(23)18-20/h1-7,9,11,20H,8,10H2,(H,17,19)(H,18,23)/b6-1+
InChIKeyZHNSGRDZLABPPC-LZCJLJQNSA-N
XLogP2.14
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 87641139
(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 87640882
(E)-3-(furan-3-yl)-N-[2-(furan-3-yl)ethyl]prop-2-enamide
CID 71807047
methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
CID 26903189
4-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]ethoxy]-N-hydroxybenzamide
CID 87108893
(E)-N-(2-phenoxyethyl)-3-pyridin-4-ylprop-2-enamide
CID 39585351
3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
CID 87640488
ethyl 2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]acetate
CID 2246384
(E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide
CID 87641050
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 26710370
(E)-3-phenyl-N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide
CID 71556990

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide (CID 87642239) is (E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide is O=C(/C=C/c1ccoc1)NCCOc1ccc(C(=S)NO)cc1.
What is the InChIKey of (E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide?
The InChIKey is ZHNSGRDZLABPPC-LZCJLJQNSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-15(6-1-12-7-9-21-11-12)17-8-10-22-14-4-2-13(3-5-14)16(23)18-20/h1-7,9,11,20H,8,10H2,(H,17,19)(H,18,23)/b6-1+.
What are the key properties of (E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide?
(E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide has a molecular weight of 332.38 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 87642239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).