1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea

C16H24N2O5S — CID 112971534

IUPAC1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
SMILESCCN(C(=O)NCCOc1cccc(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O5S/c1-3-18(13-7-10-24(20,21)12-13)16(19)17-8-9-23-15-6-4-5-14(11-15)22-2/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,17,19)
InChIKeyQXHKROSSYJWAIE-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.29
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea (PubChem CID 112971534) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
PubChem CID112971534
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
SMILESCCN(C(=O)NCCOc1cccc(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O5S/c1-3-18(13-7-10-24(20,21)12-13)16(19)17-8-9-23-15-6-4-5-14(11-15)22-2/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,17,19)
InChIKeyQXHKROSSYJWAIE-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea
CID 112970206
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(3-methoxyphenyl)ethylamino]acetamide
CID 109000857
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213573
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
CID 108890803
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 26509961
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108900318
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea (CID 112971534) is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea is CCN(C(=O)NCCOc1cccc(OC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea?
The InChIKey is QXHKROSSYJWAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-3-18(13-7-10-24(20,21)12-13)16(19)17-8-9-23-15-6-4-5-14(11-15)22-2/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea?
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea has a molecular weight of 356.44 g/mol, XLogP of 1.29, 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)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea is sourced from PubChem (CID 112971534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).