1-tert-butyl-3-hexylurea

C11H24N2O — CID 115571487

IUPAC1-tert-butyl-3-hexylurea
SMILESCCCCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C11H24N2O/c1-5-6-7-8-9-12-10(14)13-11(2,3)4/h5-9H2,1-4H3,(H2,12,13,14)
InChIKeyICWWZYKRCHWAIV-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.66
Rot. Bonds5

About 1-tert-butyl-3-hexylurea

1-tert-butyl-3-hexylurea (PubChem CID 115571487) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-tert-butyl-3-hexylurea.

Molecular Properties

Compound Name1-tert-butyl-3-hexylurea
PubChem CID115571487
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Name1-tert-butyl-3-hexylurea
SMILESCCCCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C11H24N2O/c1-5-6-7-8-9-12-10(14)13-11(2,3)4/h5-9H2,1-4H3,(H2,12,13,14)
InChIKeyICWWZYKRCHWAIV-UHFFFAOYSA-N
XLogP2.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-hexylurea with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
1-decyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 71672034
1-butyl-3-octylurea
CID 17269600
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265326
1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
1-propyl-3-tridecylurea
CID 10934987
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834
1-tert-butyl-3-(3-chloropropyl)urea
CID 108896882
1-methyl-3-nonylurea
CID 91937244
1-hexyl-3-hydroxyurea
CID 57210959

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-hexylurea?
The IUPAC name of 1-tert-butyl-3-hexylurea (CID 115571487) is 1-tert-butyl-3-hexylurea.
What is the SMILES notation for 1-tert-butyl-3-hexylurea?
The canonical SMILES for 1-tert-butyl-3-hexylurea is CCCCCCNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-hexylurea?
The InChIKey is ICWWZYKRCHWAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O/c1-5-6-7-8-9-12-10(14)13-11(2,3)4/h5-9H2,1-4H3,(H2,12,13,14).
What are the key properties of 1-tert-butyl-3-hexylurea?
1-tert-butyl-3-hexylurea has a molecular weight of 200.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-hexylurea is sourced from PubChem (CID 115571487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).