(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide

C17H17N3O3S — CID 87641139

IUPAC(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCOc1ccc(C(=S)NO)cc1
InChIInChI=1S/C17H17N3O3S/c21-16(8-3-13-2-1-9-18-12-13)19-10-11-23-15-6-4-14(5-7-15)17(24)20-22/h1-9,12,22H,10-11H2,(H,19,21)(H,20,24)/b8-3+
InChIKeyWDZLWLGMJHEKKC-FPYGCLRLSA-N
MW343.41 g/mol
LogP1.94
Rot. Bonds7

About (E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 87641139) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID87641139
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCOc1ccc(C(=S)NO)cc1
InChIInChI=1S/C17H17N3O3S/c21-16(8-3-13-2-1-9-18-12-13)19-10-11-23-15-6-4-14(5-7-15)17(24)20-22/h1-9,12,22H,10-11H2,(H,19,21)(H,20,24)/b8-3+
InChIKeyWDZLWLGMJHEKKC-FPYGCLRLSA-N
XLogP1.94
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.94
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)-3-(furan-3-yl)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]prop-2-enamide
CID 87642239
(E)-N-(2-phenoxyethyl)-3-pyridin-4-ylprop-2-enamide
CID 39585351
(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 87640882
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
CID 26903189
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309
(E)-N-[2-(3-methoxyphenoxy)ethyl]-3-pyridin-4-ylprop-2-enamide
CID 39620882
(E)-N-[2-(4-propan-2-yloxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 33159916
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
(E)-N-[(2S)-2-phenoxypropyl]-3-pyridin-3-ylprop-2-enamide
CID 95378350

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 87641139) is (E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCOc1ccc(C(=S)NO)cc1.
What is the InChIKey of (E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is WDZLWLGMJHEKKC-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-16(8-3-13-2-1-9-18-12-13)19-10-11-23-15-6-4-14(5-7-15)17(24)20-22/h1-9,12,22H,10-11H2,(H,19,21)(H,20,24)/b8-3+.
What are the key properties of (E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 343.41 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 87641139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).