ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate

C16H20N2O4S — CID 17098272

IUPACethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate
SMILESC=CCOc1ccccc1NC(=S)NC(=O)CCC(=O)OCC
InChIInChI=1S/C16H20N2O4S/c1-3-11-22-13-8-6-5-7-12(13)17-16(23)18-14(19)9-10-15(20)21-4-2/h3,5-8H,1,4,9-11H2,2H3,(H2,17,18,19,23)
InChIKeyJNUMXHCRJQIERP-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.41
Rot. Bonds8

About ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate

ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate (PubChem CID 17098272) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate
PubChem CID17098272
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate
SMILESC=CCOc1ccccc1NC(=S)NC(=O)CCC(=O)OCC
InChIInChI=1S/C16H20N2O4S/c1-3-11-22-13-8-6-5-7-12(13)17-16(23)18-14(19)9-10-15(20)21-4-2/h3,5-8H,1,4,9-11H2,2H3,(H2,17,18,19,23)
InChIKeyJNUMXHCRJQIERP-UHFFFAOYSA-N
XLogP2.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 4947317
2-(4-methoxyphenyl)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 17098246
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338862
ethyl 4-oxo-4-[2-(2-prop-2-enoxybenzoyl)hydrazinyl]butanoate
CID 4929104
N-[(2-ethoxyphenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188354
(2-prop-2-enoxyphenyl)thiourea
CID 169357900
ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4946118
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502836
ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17149483
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098233

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate (CID 17098272) is ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate is C=CCOc1ccccc1NC(=S)NC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate?
The InChIKey is JNUMXHCRJQIERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-3-11-22-13-8-6-5-7-12(13)17-16(23)18-14(19)9-10-15(20)21-4-2/h3,5-8H,1,4,9-11H2,2H3,(H2,17,18,19,23).
What are the key properties of ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate?
ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate has a molecular weight of 336.41 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 17098272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).