3-(3-methylsulfinylpropyl)-1,1-dipropylurea

C11H24N2O2S — CID 88978474

IUPAC3-(3-methylsulfinylpropyl)-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)NCCCS(C)=O
InChIInChI=1S/C11H24N2O2S/c1-4-8-13(9-5-2)11(14)12-7-6-10-16(3)15/h4-10H2,1-3H3,(H,12,14)
InChIKeyBGWXMWAUSZLVCE-UHFFFAOYSA-N
MW248.39 g/mol
LogP1.59
Rot. Bonds8

About 3-(3-methylsulfinylpropyl)-1,1-dipropylurea

3-(3-methylsulfinylpropyl)-1,1-dipropylurea (PubChem CID 88978474) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-(3-methylsulfinylpropyl)-1,1-dipropylurea.

Molecular Properties

Compound Name3-(3-methylsulfinylpropyl)-1,1-dipropylurea
PubChem CID88978474
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name3-(3-methylsulfinylpropyl)-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)NCCCS(C)=O
InChIInChI=1S/C11H24N2O2S/c1-4-8-13(9-5-2)11(14)12-7-6-10-16(3)15/h4-10H2,1-3H3,(H,12,14)
InChIKeyBGWXMWAUSZLVCE-UHFFFAOYSA-N
XLogP1.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-methylsulfinylpropyl)-1,1-dipropylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfinylpropyl)-1,1-dipropylurea?
The IUPAC name of 3-(3-methylsulfinylpropyl)-1,1-dipropylurea (CID 88978474) is 3-(3-methylsulfinylpropyl)-1,1-dipropylurea.
What is the SMILES notation for 3-(3-methylsulfinylpropyl)-1,1-dipropylurea?
The canonical SMILES for 3-(3-methylsulfinylpropyl)-1,1-dipropylurea is CCCN(CCC)C(=O)NCCCS(C)=O.
What is the InChIKey of 3-(3-methylsulfinylpropyl)-1,1-dipropylurea?
The InChIKey is BGWXMWAUSZLVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-4-8-13(9-5-2)11(14)12-7-6-10-16(3)15/h4-10H2,1-3H3,(H,12,14).
What are the key properties of 3-(3-methylsulfinylpropyl)-1,1-dipropylurea?
3-(3-methylsulfinylpropyl)-1,1-dipropylurea has a molecular weight of 248.39 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfinylpropyl)-1,1-dipropylurea is sourced from PubChem (CID 88978474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).