tert-butyliminourea

C5H11N3O — CID 12831311

IUPACtert-butyliminourea
SMILESCC(C)(C)/N=N/C(N)=O
InChIInChI=1S/C5H11N3O/c1-5(2,3)8-7-4(6)9/h1-3H3,(H2,6,9)/b8-7+
InChIKeyLLTNHOGCJOCRFT-BQYQJAHWSA-N
MW129.16 g/mol
LogP1.32
Rot. Bonds

About tert-butyliminourea

tert-butyliminourea (PubChem CID 12831311) has the molecular formula C5H11N3O and a molecular weight of 129.16 g/mol. Its IUPAC name is tert-butyliminourea.

Molecular Properties

Compound Nametert-butyliminourea
PubChem CID12831311
Molecular FormulaC5H11N3O
Molecular Weight129.16 g/mol
Exact Mass129.09
IUPAC Nametert-butyliminourea
SMILESCC(C)(C)/N=N/C(N)=O
InChIInChI=1S/C5H11N3O/c1-5(2,3)8-7-4(6)9/h1-3H3,(H2,6,9)/b8-7+
InChIKeyLLTNHOGCJOCRFT-BQYQJAHWSA-N
XLogP1.32
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyliminourea?
The IUPAC name of tert-butyliminourea (CID 12831311) is tert-butyliminourea.
What is the SMILES notation for tert-butyliminourea?
The canonical SMILES for tert-butyliminourea is CC(C)(C)/N=N/C(N)=O.
What is the InChIKey of tert-butyliminourea?
The InChIKey is LLTNHOGCJOCRFT-BQYQJAHWSA-N. The full InChI is InChI=1S/C5H11N3O/c1-5(2,3)8-7-4(6)9/h1-3H3,(H2,6,9)/b8-7+.
What are the key properties of tert-butyliminourea?
tert-butyliminourea has a molecular weight of 129.16 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyliminourea is sourced from PubChem (CID 12831311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).