3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea

C11H22N2O — CID 115585835

IUPAC3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea
SMILESC=CCN(C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C11H22N2O/c1-7-8-13(9(2)3)10(14)12-11(4,5)6/h7,9H,1,8H2,2-6H3,(H,12,14)
InChIKeyNQSIFEJDRUHLFE-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.39
Rot. Bonds3

About 3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea

3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea (PubChem CID 115585835) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea
PubChem CID115585835
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea
SMILESC=CCN(C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C11H22N2O/c1-7-8-13(9(2)3)10(14)12-11(4,5)6/h7,9H,1,8H2,2-6H3,(H,12,14)
InChIKeyNQSIFEJDRUHLFE-UHFFFAOYSA-N
XLogP2.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea 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-tert-butyl-1-propan-2-yl-1-prop-2-enylurea?
The IUPAC name of 3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea (CID 115585835) is 3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea.
What is the SMILES notation for 3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea?
The canonical SMILES for 3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea is C=CCN(C(=O)NC(C)(C)C)C(C)C.
What is the InChIKey of 3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea?
The InChIKey is NQSIFEJDRUHLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-7-8-13(9(2)3)10(14)12-11(4,5)6/h7,9H,1,8H2,2-6H3,(H,12,14).
What are the key properties of 3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea?
3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea has a molecular weight of 198.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea is sourced from PubChem (CID 115585835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).