1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea

C15H22N2O4S — CID 108894182

IUPAC1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
SMILESCOCCN(C(=O)Nc1ccccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S/c1-12-5-3-4-6-14(12)16-15(18)17(8-9-21-2)13-7-10-22(19,20)11-13/h3-6,13H,7-11H2,1-2H3,(H,16,18)
InChIKeyLGJVSDMDOBPAFU-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.66
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea

1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea (PubChem CID 108894182) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
PubChem CID108894182
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
SMILESCOCCN(C(=O)Nc1ccccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S/c1-12-5-3-4-6-14(12)16-15(18)17(8-9-21-2)13-7-10-22(19,20)11-13/h3-6,13H,7-11H2,1-2H3,(H,16,18)
InChIKeyLGJVSDMDOBPAFU-UHFFFAOYSA-N
XLogP1.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
CID 113121646
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)acetamide
CID 113165028
1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea
CID 40797086
3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108813418
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide
CID 108515179
1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea
CID 108904394
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869814
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea
CID 97098685
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea (CID 108894182) is 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea is COCCN(C(=O)Nc1ccccc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea?
The InChIKey is LGJVSDMDOBPAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-12-5-3-4-6-14(12)16-15(18)17(8-9-21-2)13-7-10-22(19,20)11-13/h3-6,13H,7-11H2,1-2H3,(H,16,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea?
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea has a molecular weight of 326.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 108894182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).