11-methylsulfanylundecylurea

C13H28N2OS — CID 15934919

IUPAC11-methylsulfanylundecylurea
SMILESCSCCCCCCCCCCCNC(N)=O
InChIInChI=1S/C13H28N2OS/c1-17-12-10-8-6-4-2-3-5-7-9-11-15-13(14)16/h2-12H2,1H3,(H3,14,15,16)
InChIKeyFAVYDFKKSSFPRI-UHFFFAOYSA-N
MW260.45 g/mol
LogP3.53
Rot. Bonds12

About 11-methylsulfanylundecylurea

11-methylsulfanylundecylurea (PubChem CID 15934919) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 11-methylsulfanylundecylurea.

Molecular Properties

Compound Name11-methylsulfanylundecylurea
PubChem CID15934919
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name11-methylsulfanylundecylurea
SMILESCSCCCCCCCCCCCNC(N)=O
InChIInChI=1S/C13H28N2OS/c1-17-12-10-8-6-4-2-3-5-7-9-11-15-13(14)16/h2-12H2,1H3,(H3,14,15,16)
InChIKeyFAVYDFKKSSFPRI-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 53.53
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

N-(11-methylsulfinylundecyl)urea
CID 11129563
N-isopropyl-N'-(7-methylsulfinyl-n-heptyl)urea
CID 15380343
N,N'-(6-methylsulfinylhexyl)urea
CID 1801412
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
S-Octyl butylthiocarbamate
CID 362881
S-butyl N-octylcarbamothioate
CID 362882
1-(6-Methylsulfanylhexyl)-3-(2,2,2-trifluoroethyl)urea
CID 104438796
1,3-Bis(11-methylsulfinylundecyl)urea
CID 15934921
11-[(S)-methylsulfinyl]undecylurea
CID 162966467
S-ethyl N-octylcarbamothioate
CID 13557088

Frequently Asked Questions

What is the IUPAC name of 11-methylsulfanylundecylurea?
The IUPAC name of 11-methylsulfanylundecylurea (CID 15934919) is 11-methylsulfanylundecylurea.
What is the SMILES notation for 11-methylsulfanylundecylurea?
The canonical SMILES for 11-methylsulfanylundecylurea is CSCCCCCCCCCCCNC(N)=O.
What is the InChIKey of 11-methylsulfanylundecylurea?
The InChIKey is FAVYDFKKSSFPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-17-12-10-8-6-4-2-3-5-7-9-11-15-13(14)16/h2-12H2,1H3,(H3,14,15,16).
What are the key properties of 11-methylsulfanylundecylurea?
11-methylsulfanylundecylurea has a molecular weight of 260.45 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylsulfanylundecylurea is sourced from PubChem (CID 15934919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).