1-tert-butyl-1,3,3-trimethylurea

C8H18N2O — CID 19962454

IUPAC1-tert-butyl-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C(C)(C)C
InChIInChI=1S/C8H18N2O/c1-8(2,3)10(6)7(11)9(4)5/h1-6H3
InChIKeyIWJHRNKPUMRGMP-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.40
Rot. Bonds

About 1-tert-butyl-1,3,3-trimethylurea

1-tert-butyl-1,3,3-trimethylurea (PubChem CID 19962454) has the molecular formula C8H18N2O and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-tert-butyl-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-tert-butyl-1,3,3-trimethylurea
PubChem CID19962454
Molecular FormulaC8H18N2O
Molecular Weight158.24 g/mol
Exact Mass158.14
IUPAC Name1-tert-butyl-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C(C)(C)C
InChIInChI=1S/C8H18N2O/c1-8(2,3)10(6)7(11)9(4)5/h1-6H3
InChIKeyIWJHRNKPUMRGMP-UHFFFAOYSA-N
XLogP1.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,3,3-trimethylurea?
The IUPAC name of 1-tert-butyl-1,3,3-trimethylurea (CID 19962454) is 1-tert-butyl-1,3,3-trimethylurea.
What is the SMILES notation for 1-tert-butyl-1,3,3-trimethylurea?
The canonical SMILES for 1-tert-butyl-1,3,3-trimethylurea is CN(C)C(=O)N(C)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1,3,3-trimethylurea?
The InChIKey is IWJHRNKPUMRGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-8(2,3)10(6)7(11)9(4)5/h1-6H3.
What are the key properties of 1-tert-butyl-1,3,3-trimethylurea?
1-tert-butyl-1,3,3-trimethylurea has a molecular weight of 158.24 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,3,3-trimethylurea is sourced from PubChem (CID 19962454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).