3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea

C22H20N2O3S — CID 10157350

IUPAC3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea
SMILESCN(CCc1ccccc1)C(=O)Nc1ccc2c(c1)-c1ccccc1S2(=O)=O
InChIInChI=1S/C22H20N2O3S/c1-24(14-13-16-7-3-2-4-8-16)22(25)23-17-11-12-21-19(15-17)18-9-5-6-10-20(18)28(21,26)27/h2-12,15H,13-14H2,1H3,(H,23,25)
InChIKeyDQNZPEKGFSRDBX-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.21
Rot. Bonds4

About 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea

3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea (PubChem CID 10157350) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea
PubChem CID10157350
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea
SMILESCN(CCc1ccccc1)C(=O)Nc1ccc2c(c1)-c1ccccc1S2(=O)=O
InChIInChI=1S/C22H20N2O3S/c1-24(14-13-16-7-3-2-4-8-16)22(25)23-17-11-12-21-19(15-17)18-9-5-6-10-20(18)28(21,26)27/h2-12,15H,13-14H2,1H3,(H,23,25)
InChIKeyDQNZPEKGFSRDBX-UHFFFAOYSA-N
XLogP4.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 10271900
3-(4-iodophenyl)-1-methyl-1-(2-phenylethyl)urea
CID 47258233
3-(3,5-dichlorophenyl)-1-methyl-1-(2-phenylethyl)urea
CID 3596842
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-(2-phenylethyl)urea
CID 118398302
1-methyl-1-(2-phenoxyethyl)-3-(4-propylphenyl)urea
CID 112825014
3-carbamoyl-1-methyl-1-(2-phenylethyl)urea
CID 23220
methyl 4-[[methyl(3-phenylpropyl)carbamoyl]amino]benzoate
CID 47039832
methyl 2-[[methyl(2-phenylethyl)carbamoyl]amino]benzoate
CID 23734523
N-methyl-N-(2-phenylethyl)-2-sulfanylpropanamide
CID 107031339
1-methyl-1-(2-phenylethyl)-3-prop-2-enylurea
CID 71940977
3-(2-chloro-6-methylphenyl)-1-methyl-1-(2-phenylethyl)urea
CID 4986373
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-phenylphenyl)urea
CID 171678550

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea?
The IUPAC name of 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea (CID 10157350) is 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea.
What is the SMILES notation for 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea?
The canonical SMILES for 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea is CN(CCc1ccccc1)C(=O)Nc1ccc2c(c1)-c1ccccc1S2(=O)=O.
What is the InChIKey of 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea?
The InChIKey is DQNZPEKGFSRDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-24(14-13-16-7-3-2-4-8-16)22(25)23-17-11-12-21-19(15-17)18-9-5-6-10-20(18)28(21,26)27/h2-12,15H,13-14H2,1H3,(H,23,25).
What are the key properties of 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea?
3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea has a molecular weight of 392.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dioxodibenzothiophen-2-yl)-1-methyl-1-(2-phenylethyl)urea is sourced from PubChem (CID 10157350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).