3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea

C14H19ClN2O4S — CID 95152617

IUPAC3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
SMILESCN(C(=O)NCCOc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O4S/c1-17(12-6-9-22(19,20)10-12)14(18)16-7-8-21-13-4-2-11(15)3-5-13/h2-5,12H,6-10H2,1H3,(H,16,18)/t12-/m1/s1
InChIKeyZMLCRPDZLQHPEW-GFCCVEGCSA-N
MW346.84 g/mol
LogP1.55
Rot. Bonds5

About 3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea

3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea (PubChem CID 95152617) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
PubChem CID95152617
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
SMILESCN(C(=O)NCCOc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O4S/c1-17(12-6-9-22(19,20)10-12)14(18)16-7-8-21-13-4-2-11(15)3-5-13/h2-5,12H,6-10H2,1H3,(H,16,18)/t12-/m1/s1
InChIKeyZMLCRPDZLQHPEW-GFCCVEGCSA-N
XLogP1.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972547
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 108901955
N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 51923904
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736851
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[3-(furan-2-ylmethoxy)propyl]-1-methylurea
CID 94174512
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 43063565
2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 18775327
3-[2-(4-chlorophenoxy)ethyl]-1,1-diethylurea
CID 112970926
3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea (CID 95152617) is 3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea is CN(C(=O)NCCOc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea?
The InChIKey is ZMLCRPDZLQHPEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-17(12-6-9-22(19,20)10-12)14(18)16-7-8-21-13-4-2-11(15)3-5-13/h2-5,12H,6-10H2,1H3,(H,16,18)/t12-/m1/s1.
What are the key properties of 3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea?
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea has a molecular weight of 346.84 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea is sourced from PubChem (CID 95152617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).