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

C15H22N2O4S — CID 108901955

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc(CCNC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O4S/c1-17(13-8-10-22(19,20)11-13)15(18)16-9-7-12-3-5-14(21-2)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,16,18)
InChIKeyJVTGXKBLHLPXAU-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.07
Rot. Bonds5

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

1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea (PubChem CID 108901955) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
PubChem CID108901955
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc(CCNC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O4S/c1-17(13-8-10-22(19,20)11-13)15(18)16-9-7-12-3-5-14(21-2)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,16,18)
InChIKeyJVTGXKBLHLPXAU-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 46595628
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(4-methoxyphenyl)ethylamino]acetamide
CID 109001150
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972547
2-[cyclopropyl-[2-(4-methoxyphenyl)ethylcarbamoyl]amino]acetic acid
CID 61182104
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 43063565
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9284008
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113164980

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea (CID 108901955) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea is COc1ccc(CCNC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea?
The InChIKey is JVTGXKBLHLPXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-17(13-8-10-22(19,20)11-13)15(18)16-9-7-12-3-5-14(21-2)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,16,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea?
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea has a molecular weight of 326.42 g/mol, XLogP of 1.07, 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)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 108901955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).