1-tert-butyl-1-propan-2-ylurea

C8H18N2O — CID 118691244

IUPAC1-tert-butyl-1-propan-2-ylurea
SMILESCC(C)N(C(N)=O)C(C)(C)C
InChIInChI=1S/C8H18N2O/c1-6(2)10(7(9)11)8(3,4)5/h6H,1-5H3,(H2,9,11)
InChIKeyDXPMRWZBFLGFPD-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.57
Rot. Bonds1

About 1-tert-butyl-1-propan-2-ylurea

1-tert-butyl-1-propan-2-ylurea (PubChem CID 118691244) has the molecular formula C8H18N2O and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-tert-butyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-tert-butyl-1-propan-2-ylurea
PubChem CID118691244
Molecular FormulaC8H18N2O
Molecular Weight158.24 g/mol
Exact Mass158.14
IUPAC Name1-tert-butyl-1-propan-2-ylurea
SMILESCC(C)N(C(N)=O)C(C)(C)C
InChIInChI=1S/C8H18N2O/c1-6(2)10(7(9)11)8(3,4)5/h6H,1-5H3,(H2,9,11)
InChIKeyDXPMRWZBFLGFPD-UHFFFAOYSA-N
XLogP1.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-1-propan-2-ylurea 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 1-tert-butyl-1-propan-2-ylurea?
The IUPAC name of 1-tert-butyl-1-propan-2-ylurea (CID 118691244) is 1-tert-butyl-1-propan-2-ylurea.
What is the SMILES notation for 1-tert-butyl-1-propan-2-ylurea?
The canonical SMILES for 1-tert-butyl-1-propan-2-ylurea is CC(C)N(C(N)=O)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1-propan-2-ylurea?
The InChIKey is DXPMRWZBFLGFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-6(2)10(7(9)11)8(3,4)5/h6H,1-5H3,(H2,9,11).
What are the key properties of 1-tert-butyl-1-propan-2-ylurea?
1-tert-butyl-1-propan-2-ylurea has a molecular weight of 158.24 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-propan-2-ylurea is sourced from PubChem (CID 118691244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).