1-(6-methylsulfinylhexyl)-3-propan-2-ylurea

C11H24N2O2S — CID 541448

IUPAC1-(6-methylsulfinylhexyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCCCS(C)=O
InChIInChI=1S/C11H24N2O2S/c1-10(2)13-11(14)12-8-6-4-5-7-9-16(3)15/h10H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyWUJKEABPANBOBA-UHFFFAOYSA-N
MW248.39 g/mol
LogP1.63
Rot. Bonds8

About 1-(6-methylsulfinylhexyl)-3-propan-2-ylurea

1-(6-methylsulfinylhexyl)-3-propan-2-ylurea (PubChem CID 541448) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(6-methylsulfinylhexyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(6-methylsulfinylhexyl)-3-propan-2-ylurea
PubChem CID541448
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name1-(6-methylsulfinylhexyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCCCS(C)=O
InChIInChI=1S/C11H24N2O2S/c1-10(2)13-11(14)12-8-6-4-5-7-9-16(3)15/h10H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyWUJKEABPANBOBA-UHFFFAOYSA-N
XLogP1.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 51.63
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,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
Urea, N-(1-methylethyl)-N'-[6-(methylthio)hexyl]-
CID 603726
Urea, N,N'-bis[6-(methylthio)hexyl]-
CID 620950
1-Cyclohexyl-3-(2-methylsulfinylethyl)urea
CID 56793075
3-Cyclohexyl-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
CID 71907570
1-[(1,1-Dioxothiolan-2-yl)methyl]-3-(5-methylhexan-2-yl)urea
CID 71915927

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfinylhexyl)-3-propan-2-ylurea?
The IUPAC name of 1-(6-methylsulfinylhexyl)-3-propan-2-ylurea (CID 541448) is 1-(6-methylsulfinylhexyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(6-methylsulfinylhexyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(6-methylsulfinylhexyl)-3-propan-2-ylurea is CC(C)NC(=O)NCCCCCCS(C)=O.
What is the InChIKey of 1-(6-methylsulfinylhexyl)-3-propan-2-ylurea?
The InChIKey is WUJKEABPANBOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-10(2)13-11(14)12-8-6-4-5-7-9-16(3)15/h10H,4-9H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-(6-methylsulfinylhexyl)-3-propan-2-ylurea?
1-(6-methylsulfinylhexyl)-3-propan-2-ylurea has a molecular weight of 248.39 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfinylhexyl)-3-propan-2-ylurea is sourced from PubChem (CID 541448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).