1,1,3,3-tetrahexylurea

C25H52N2O — CID 22137880

IUPAC1,1,3,3-tetrahexylurea
SMILESCCCCCCN(CCCCCC)C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C25H52N2O/c1-5-9-13-17-21-26(22-18-14-10-6-2)25(28)27(23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3
InChIKeyISEOFGHWDGAQID-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.03
Rot. Bonds20

About 1,1,3,3-tetrahexylurea

1,1,3,3-tetrahexylurea (PubChem CID 22137880) has the molecular formula C25H52N2O and a molecular weight of 396.70 g/mol. Its IUPAC name is 1,1,3,3-tetrahexylurea.

Molecular Properties

Compound Name1,1,3,3-tetrahexylurea
PubChem CID22137880
Molecular FormulaC25H52N2O
Molecular Weight396.70 g/mol
Exact Mass396.41
IUPAC Name1,1,3,3-tetrahexylurea
SMILESCCCCCCN(CCCCCC)C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C25H52N2O/c1-5-9-13-17-21-26(22-18-14-10-6-2)25(28)27(23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3
InChIKeyISEOFGHWDGAQID-UHFFFAOYSA-N
XLogP8.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,3,3-tetrahexylurea 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 1,1,3,3-tetrahexylurea?
The IUPAC name of 1,1,3,3-tetrahexylurea (CID 22137880) is 1,1,3,3-tetrahexylurea.
What is the SMILES notation for 1,1,3,3-tetrahexylurea?
The canonical SMILES for 1,1,3,3-tetrahexylurea is CCCCCCN(CCCCCC)C(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of 1,1,3,3-tetrahexylurea?
The InChIKey is ISEOFGHWDGAQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O/c1-5-9-13-17-21-26(22-18-14-10-6-2)25(28)27(23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3.
What are the key properties of 1,1,3,3-tetrahexylurea?
1,1,3,3-tetrahexylurea has a molecular weight of 396.70 g/mol, XLogP of 8.03, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrahexylurea is sourced from PubChem (CID 22137880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).