O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate

C14H17NO4S — CID 88868771

IUPACO-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate
SMILESCCNC(=S)O/C(C=O)=C/c1ccc(OC)cc1OC
InChIInChI=1S/C14H17NO4S/c1-4-15-14(20)19-12(9-16)7-10-5-6-11(17-2)8-13(10)18-3/h5-9H,4H2,1-3H3,(H,15,20)/b12-7+
InChIKeyCHYZDQALCPXBSG-KPKJPENVSA-N
MW295.36 g/mol
LogP2.15
Rot. Bonds6

About O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate

O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate (PubChem CID 88868771) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate.

Molecular Properties

Compound NameO-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate
PubChem CID88868771
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC NameO-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate
SMILESCCNC(=S)O/C(C=O)=C/c1ccc(OC)cc1OC
InChIInChI=1S/C14H17NO4S/c1-4-15-14(20)19-12(9-16)7-10-5-6-11(17-2)8-13(10)18-3/h5-9H,4H2,1-3H3,(H,15,20)/b12-7+
InChIKeyCHYZDQALCPXBSG-KPKJPENVSA-N
XLogP2.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal
CID 143192374
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal
CID 79016965
1-(3-bromo-2-methylprop-1-enyl)-2,4-dimethoxybenzene
CID 79322600
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
N-ethyl-2-(2-formyl-5-methoxyphenoxy)propanamide
CID 61267753
(E,4E)-4-[(2,4-dimethoxyphenyl)methylidene]-N-(2-hydroxy-2-phenylethyl)hex-2-enamide
CID 73388419
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
(E)-4-(2,4-dimethoxyphenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093699
(E,4E)-4-[(2,4-dimethoxyphenyl)methylidene]-N-[2-(hydroxymethyl)phenyl]hex-2-enamide
CID 73388418
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582

Frequently Asked Questions

What is the IUPAC name of O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate?
The IUPAC name of O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate (CID 88868771) is O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate.
What is the SMILES notation for O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate?
The canonical SMILES for O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate is CCNC(=S)O/C(C=O)=C/c1ccc(OC)cc1OC.
What is the InChIKey of O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate?
The InChIKey is CHYZDQALCPXBSG-KPKJPENVSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-4-15-14(20)19-12(9-16)7-10-5-6-11(17-2)8-13(10)18-3/h5-9H,4H2,1-3H3,(H,15,20)/b12-7+.
What are the key properties of O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate?
O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate has a molecular weight of 295.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate is sourced from PubChem (CID 88868771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).