1,1-dihexylurea

C13H28N2O — CID 13213311

IUPAC1,1-dihexylurea
SMILESCCCCCCN(CCCCCC)C(N)=O
InChIInChI=1S/C13H28N2O/c1-3-5-7-9-11-15(13(14)16)12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,16)
InChIKeyIMPHZBHLSYGMSM-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.53
Rot. Bonds10

About 1,1-dihexylurea

1,1-dihexylurea (PubChem CID 13213311) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,1-dihexylurea.

Molecular Properties

Compound Name1,1-dihexylurea
PubChem CID13213311
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1,1-dihexylurea
SMILESCCCCCCN(CCCCCC)C(N)=O
InChIInChI=1S/C13H28N2O/c1-3-5-7-9-11-15(13(14)16)12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,16)
InChIKeyIMPHZBHLSYGMSM-UHFFFAOYSA-N
XLogP3.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1-dihexylurea 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 1,1-dihexylurea?
The IUPAC name of 1,1-dihexylurea (CID 13213311) is 1,1-dihexylurea.
What is the SMILES notation for 1,1-dihexylurea?
The canonical SMILES for 1,1-dihexylurea is CCCCCCN(CCCCCC)C(N)=O.
What is the InChIKey of 1,1-dihexylurea?
The InChIKey is IMPHZBHLSYGMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-3-5-7-9-11-15(13(14)16)12-10-8-6-4-2/h3-12H2,1-2H3,(H2,14,16).
What are the key properties of 1,1-dihexylurea?
1,1-dihexylurea has a molecular weight of 228.38 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihexylurea is sourced from PubChem (CID 13213311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).