[4-hydroxy-3,5-di(propan-2-yl)anilino]urea

C13H21N3O2 — CID 4197582

IUPAC[4-hydroxy-3,5-di(propan-2-yl)anilino]urea
SMILESCC(C)c1cc(NNC(N)=O)cc(C(C)C)c1O
InChIInChI=1S/C13H21N3O2/c1-7(2)10-5-9(15-16-13(14)18)6-11(8(3)4)12(10)17/h5-8,15,17H,1-4H3,(H3,14,16,18)
InChIKeyTWQJKXWRJMJAMW-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.63
Rot. Bonds4

About [4-hydroxy-3,5-di(propan-2-yl)anilino]urea

[4-hydroxy-3,5-di(propan-2-yl)anilino]urea (PubChem CID 4197582) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is [4-hydroxy-3,5-di(propan-2-yl)anilino]urea.

Molecular Properties

Compound Name[4-hydroxy-3,5-di(propan-2-yl)anilino]urea
PubChem CID4197582
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name[4-hydroxy-3,5-di(propan-2-yl)anilino]urea
SMILESCC(C)c1cc(NNC(N)=O)cc(C(C)C)c1O
InChIInChI=1S/C13H21N3O2/c1-7(2)10-5-9(15-16-13(14)18)6-11(8(3)4)12(10)17/h5-8,15,17H,1-4H3,(H3,14,16,18)
InChIKeyTWQJKXWRJMJAMW-UHFFFAOYSA-N
XLogP2.63
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-hydroxy-3,5-di(propan-2-yl)anilino]urea 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 [4-hydroxy-3,5-di(propan-2-yl)anilino]urea?
The IUPAC name of [4-hydroxy-3,5-di(propan-2-yl)anilino]urea (CID 4197582) is [4-hydroxy-3,5-di(propan-2-yl)anilino]urea.
What is the SMILES notation for [4-hydroxy-3,5-di(propan-2-yl)anilino]urea?
The canonical SMILES for [4-hydroxy-3,5-di(propan-2-yl)anilino]urea is CC(C)c1cc(NNC(N)=O)cc(C(C)C)c1O.
What is the InChIKey of [4-hydroxy-3,5-di(propan-2-yl)anilino]urea?
The InChIKey is TWQJKXWRJMJAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-7(2)10-5-9(15-16-13(14)18)6-11(8(3)4)12(10)17/h5-8,15,17H,1-4H3,(H3,14,16,18).
What are the key properties of [4-hydroxy-3,5-di(propan-2-yl)anilino]urea?
[4-hydroxy-3,5-di(propan-2-yl)anilino]urea has a molecular weight of 251.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3,5-di(propan-2-yl)anilino]urea is sourced from PubChem (CID 4197582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).