1-ethyl-3-(3-methylsulfonylpropyl)urea

C7H16N2O3S — CID 47481210

IUPAC1-ethyl-3-(3-methylsulfonylpropyl)urea
SMILESCCNC(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C7H16N2O3S/c1-3-8-7(10)9-5-4-6-13(2,11)12/h3-6H2,1-2H3,(H2,8,9,10)
InChIKeyDUAOLKKYKLCPRO-UHFFFAOYSA-N
MW208.28 g/mol
LogP-0.26
Rot. Bonds5

About 1-ethyl-3-(3-methylsulfonylpropyl)urea

1-ethyl-3-(3-methylsulfonylpropyl)urea (PubChem CID 47481210) has the molecular formula C7H16N2O3S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfonylpropyl)urea.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfonylpropyl)urea
PubChem CID47481210
Molecular FormulaC7H16N2O3S
Molecular Weight208.28 g/mol
Exact Mass208.09
IUPAC Name1-ethyl-3-(3-methylsulfonylpropyl)urea
SMILESCCNC(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C7H16N2O3S/c1-3-8-7(10)9-5-4-6-13(2,11)12/h3-6H2,1-2H3,(H2,8,9,10)
InChIKeyDUAOLKKYKLCPRO-UHFFFAOYSA-N
XLogP-0.26
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3-methylsulfonylpropyl)urea
CID 115597957
1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
2-chloro-N-(3-methylsulfonylpropyl)acetamide
CID 61019975
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
1-cyclobutyl-3-(3-methylsulfonylpropyl)urea
CID 115617843
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide
CID 62726649
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
1,3-diethylurea;ethane
CID 142885504
1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane
CID 162179209
1-[3-(butylamino)propyl]-3-ethylurea
CID 22381484
2-methoxy-N-(3-methylsulfonylpropyl)acetamide
CID 61149401

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfonylpropyl)urea?
The IUPAC name of 1-ethyl-3-(3-methylsulfonylpropyl)urea (CID 47481210) is 1-ethyl-3-(3-methylsulfonylpropyl)urea.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfonylpropyl)urea?
The canonical SMILES for 1-ethyl-3-(3-methylsulfonylpropyl)urea is CCNC(=O)NCCCS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-(3-methylsulfonylpropyl)urea?
The InChIKey is DUAOLKKYKLCPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S/c1-3-8-7(10)9-5-4-6-13(2,11)12/h3-6H2,1-2H3,(H2,8,9,10).
What are the key properties of 1-ethyl-3-(3-methylsulfonylpropyl)urea?
1-ethyl-3-(3-methylsulfonylpropyl)urea has a molecular weight of 208.28 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfonylpropyl)urea is sourced from PubChem (CID 47481210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).