1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea

C16H24N2O5S — CID 108890803

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
SMILESCCOc1ccc(OCNC(=O)N(CC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H24N2O5S/c1-3-18(13-9-10-24(20,21)11-13)16(19)17-12-23-15-7-5-14(6-8-15)22-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,17,19)
InChIKeyXGAXUYPLWBTDLP-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.64
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea

1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea (PubChem CID 108890803) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
PubChem CID108890803
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
SMILESCCOc1ccc(OCNC(=O)N(CC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H24N2O5S/c1-3-18(13-9-10-24(20,21)11-13)16(19)17-12-23-15-7-5-14(6-8-15)22-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,17,19)
InChIKeyXGAXUYPLWBTDLP-UHFFFAOYSA-N
XLogP1.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213573
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 112994276
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890802
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547223
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547224
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971534
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[2-(4-ethoxyphenyl)-2-oxoethyl]acetamide
CID 102566256
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
CID 40625096
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea (CID 108890803) is 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea is CCOc1ccc(OCNC(=O)N(CC)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea?
The InChIKey is XGAXUYPLWBTDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-3-18(13-9-10-24(20,21)11-13)16(19)17-12-23-15-7-5-14(6-8-15)22-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea?
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea has a molecular weight of 356.44 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea is sourced from PubChem (CID 108890803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).