1-decyl-3-(2-octylsulfinylethyl)urea

C21H44N2O2S — CID 21259931

IUPAC1-decyl-3-(2-octylsulfinylethyl)urea
SMILESCCCCCCCCCCNC(=O)NCCS(=O)CCCCCCCC
InChIInChI=1S/C21H44N2O2S/c1-3-5-7-9-11-12-13-15-17-22-21(24)23-18-20-26(25)19-16-14-10-8-6-4-2/h3-20H2,1-2H3,(H2,22,23,24)
InChIKeyXAIBEWALRUEIID-UHFFFAOYSA-N
MW388.66 g/mol
LogP5.54
Rot. Bonds19

About 1-decyl-3-(2-octylsulfinylethyl)urea

1-decyl-3-(2-octylsulfinylethyl)urea (PubChem CID 21259931) has the molecular formula C21H44N2O2S and a molecular weight of 388.66 g/mol. Its IUPAC name is 1-decyl-3-(2-octylsulfinylethyl)urea.

Molecular Properties

Compound Name1-decyl-3-(2-octylsulfinylethyl)urea
PubChem CID21259931
Molecular FormulaC21H44N2O2S
Molecular Weight388.66 g/mol
Exact Mass388.31
IUPAC Name1-decyl-3-(2-octylsulfinylethyl)urea
SMILESCCCCCCCCCCNC(=O)NCCS(=O)CCCCCCCC
InChIInChI=1S/C21H44N2O2S/c1-3-5-7-9-11-12-13-15-17-22-21(24)23-18-20-26(25)19-16-14-10-8-6-4-2/h3-20H2,1-2H3,(H2,22,23,24)
InChIKeyXAIBEWALRUEIID-UHFFFAOYSA-N
XLogP5.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Urea, N-isopropyl-N'-(6-methylsulfinylhexyl)-
CID 541448
Urea, N,N'-bis[6-(methylsulfinyl)hexyl]-, (+/-)-
CID 605319
N-(11-methylsulfinylundecyl)urea
CID 11129563
6-methylsulfinyl-6'-methylthio-N,N'-di-n-hexylurea
CID 13961630
N-isopropyl-N'-(7-methylsulfinyl-n-heptyl)urea
CID 15380343
N,N'-(6-methylsulfinylhexyl)urea
CID 1801412
1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea
CID 162909052
6-[(S)-methylsulfinyl]hexylurea
CID 163190620
N-(12-thiatridecyl)urea
CID 15934919
1-butyl-3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027618
N-isopropyl-N'-(7-methylsulfonylheptyl)urea
CID 129819404
1-[(1,1-Dioxothiolan-2-yl)methyl]-3-pentylurea
CID 71847560

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-(2-octylsulfinylethyl)urea?
The IUPAC name of 1-decyl-3-(2-octylsulfinylethyl)urea (CID 21259931) is 1-decyl-3-(2-octylsulfinylethyl)urea.
What is the SMILES notation for 1-decyl-3-(2-octylsulfinylethyl)urea?
The canonical SMILES for 1-decyl-3-(2-octylsulfinylethyl)urea is CCCCCCCCCCNC(=O)NCCS(=O)CCCCCCCC.
What is the InChIKey of 1-decyl-3-(2-octylsulfinylethyl)urea?
The InChIKey is XAIBEWALRUEIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2O2S/c1-3-5-7-9-11-12-13-15-17-22-21(24)23-18-20-26(25)19-16-14-10-8-6-4-2/h3-20H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-decyl-3-(2-octylsulfinylethyl)urea?
1-decyl-3-(2-octylsulfinylethyl)urea has a molecular weight of 388.66 g/mol, XLogP of 5.54, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-(2-octylsulfinylethyl)urea is sourced from PubChem (CID 21259931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).