3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea

C11H23N3O5S — CID 2333370

IUPAC3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea
SMILESCCCCCN(C(=O)NC(=O)NCCOC)S(C)(=O)=O
InChIInChI=1S/C11H23N3O5S/c1-4-5-6-8-14(20(3,17)18)11(16)13-10(15)12-7-9-19-2/h4-9H2,1-3H3,(H2,12,13,15,16)
InChIKeyQXBYOMFVBAOHAL-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.50
Rot. Bonds8

About 3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea

3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea (PubChem CID 2333370) has the molecular formula C11H23N3O5S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea.

Molecular Properties

Compound Name3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea
PubChem CID2333370
Molecular FormulaC11H23N3O5S
Molecular Weight309.39 g/mol
Exact Mass309.14
IUPAC Name3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea
SMILESCCCCCN(C(=O)NC(=O)NCCOC)S(C)(=O)=O
InChIInChI=1S/C11H23N3O5S/c1-4-5-6-8-14(20(3,17)18)11(16)13-10(15)12-7-9-19-2/h4-9H2,1-3H3,(H2,12,13,15,16)
InChIKeyQXBYOMFVBAOHAL-UHFFFAOYSA-N
XLogP0.50
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea
CID 2320654
2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]-propylamino]acetic acid
CID 61007591
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea
CID 3676058
2-[bis(2-hydroxyethyl)amino]-N-(2-methoxyethylcarbamoyl)acetamide
CID 60686668
2-[butyl(methylsulfonyl)amino]-N-(3-methoxypropyl)acetamide
CID 113148250
2-[ethyl(2-hydroxyethyl)amino]-N-(2-methoxyethylcarbamoyl)acetamide
CID 31994044
2-(butylcarbamoylamino)-N-(2-methoxyethyl)acetamide
CID 115574241
N',N'-dibutyl-N-(2-methoxyethyl)oxamide
CID 108504989
3-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-1-butyl-1-methylsulfonylurea
CID 7689358
2-[2-(dimethylamino)ethyl-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]acetic acid
CID 107425846
2-[butyl(methyl)amino]-N-(2-methoxyethyl)acetamide
CID 108994026
N'-butyl-N-(2-methoxyethyl)-N'-methyloxamide
CID 108505015

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
The IUPAC name of 3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea (CID 2333370) is 3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea.
What is the SMILES notation for 3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
The canonical SMILES for 3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea is CCCCCN(C(=O)NC(=O)NCCOC)S(C)(=O)=O.
What is the InChIKey of 3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
The InChIKey is QXBYOMFVBAOHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O5S/c1-4-5-6-8-14(20(3,17)18)11(16)13-10(15)12-7-9-19-2/h4-9H2,1-3H3,(H2,12,13,15,16).
What are the key properties of 3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea?
3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea has a molecular weight of 309.39 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea is sourced from PubChem (CID 2333370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).