1-tert-butyl-3-(2-iodopropan-2-yl)urea

C8H17IN2O — CID 130444075

IUPAC1-tert-butyl-3-(2-iodopropan-2-yl)urea
SMILESCC(C)(C)NC(=O)NC(C)(C)I
InChIInChI=1S/C8H17IN2O/c1-7(2,3)10-6(12)11-8(4,5)9/h1-5H3,(H2,10,11,12)
InChIKeyUJZCVNFYYSORQY-UHFFFAOYSA-N
MW284.14 g/mol
LogP2.26
Rot. Bonds1

About 1-tert-butyl-3-(2-iodopropan-2-yl)urea

1-tert-butyl-3-(2-iodopropan-2-yl)urea (PubChem CID 130444075) has the molecular formula C8H17IN2O and a molecular weight of 284.14 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-iodopropan-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2-iodopropan-2-yl)urea
PubChem CID130444075
Molecular FormulaC8H17IN2O
Molecular Weight284.14 g/mol
Exact Mass284.04
IUPAC Name1-tert-butyl-3-(2-iodopropan-2-yl)urea
SMILESCC(C)(C)NC(=O)NC(C)(C)I
InChIInChI=1S/C8H17IN2O/c1-7(2,3)10-6(12)11-8(4,5)9/h1-5H3,(H2,10,11,12)
InChIKeyUJZCVNFYYSORQY-UHFFFAOYSA-N
XLogP2.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-iodopropan-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(2-iodopropan-2-yl)urea (CID 130444075) is 1-tert-butyl-3-(2-iodopropan-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2-iodopropan-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(2-iodopropan-2-yl)urea is CC(C)(C)NC(=O)NC(C)(C)I.
What is the InChIKey of 1-tert-butyl-3-(2-iodopropan-2-yl)urea?
The InChIKey is UJZCVNFYYSORQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17IN2O/c1-7(2,3)10-6(12)11-8(4,5)9/h1-5H3,(H2,10,11,12).
What are the key properties of 1-tert-butyl-3-(2-iodopropan-2-yl)urea?
1-tert-butyl-3-(2-iodopropan-2-yl)urea has a molecular weight of 284.14 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-iodopropan-2-yl)urea is sourced from PubChem (CID 130444075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).