1-butyl-3-(3-methylsulfonylpropyl)urea

C9H20N2O3S — CID 115597957

IUPAC1-butyl-3-(3-methylsulfonylpropyl)urea
SMILESCCCCNC(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C9H20N2O3S/c1-3-4-6-10-9(12)11-7-5-8-15(2,13)14/h3-8H2,1-2H3,(H2,10,11,12)
InChIKeyPTGNQQPXFGLKMA-UHFFFAOYSA-N
MW236.34 g/mol
LogP0.52
Rot. Bonds7

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

1-butyl-3-(3-methylsulfonylpropyl)urea (PubChem CID 115597957) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-butyl-3-(3-methylsulfonylpropyl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-methylsulfonylpropyl)urea
PubChem CID115597957
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name1-butyl-3-(3-methylsulfonylpropyl)urea
SMILESCCCCNC(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C9H20N2O3S/c1-3-4-6-10-9(12)11-7-5-8-15(2,13)14/h3-8H2,1-2H3,(H2,10,11,12)
InChIKeyPTGNQQPXFGLKMA-UHFFFAOYSA-N
XLogP0.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.52
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-ethyl-3-(3-methylsulfonylpropyl)urea
CID 47481210
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-octylurea
CID 17269600
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
2-amino-N-butyl-4-methylsulfonylbutanamide
CID 24690618
2-chloro-N-(3-methylsulfonylpropyl)acetamide
CID 61019975
1-cyclobutyl-3-(3-methylsulfonylpropyl)urea
CID 115617843
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide
CID 62726649
1-heptan-2-yl-3-(2-methylsulfonylethyl)urea
CID 60603118
1-dodecyl-3-methylsulfonylurea
CID 87913843
1-butyl-3-(2-ethyl-2-hydroxybutyl)urea
CID 62068260
1-propyl-3-tridecylurea
CID 10934987

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-methylsulfonylpropyl)urea?
The IUPAC name of 1-butyl-3-(3-methylsulfonylpropyl)urea (CID 115597957) is 1-butyl-3-(3-methylsulfonylpropyl)urea.
What is the SMILES notation for 1-butyl-3-(3-methylsulfonylpropyl)urea?
The canonical SMILES for 1-butyl-3-(3-methylsulfonylpropyl)urea is CCCCNC(=O)NCCCS(C)(=O)=O.
What is the InChIKey of 1-butyl-3-(3-methylsulfonylpropyl)urea?
The InChIKey is PTGNQQPXFGLKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-3-4-6-10-9(12)11-7-5-8-15(2,13)14/h3-8H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-butyl-3-(3-methylsulfonylpropyl)urea?
1-butyl-3-(3-methylsulfonylpropyl)urea has a molecular weight of 236.34 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-methylsulfonylpropyl)urea is sourced from PubChem (CID 115597957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).