1-tert-butyl-3-(1-cyanoethyl)urea

C8H15N3O — CID 21316847

IUPAC1-tert-butyl-3-(1-cyanoethyl)urea
SMILESCC(C#N)NC(=O)NC(C)(C)C
InChIInChI=1S/C8H15N3O/c1-6(5-9)10-7(12)11-8(2,3)4/h6H,1-4H3,(H2,10,11,12)
InChIKeyFYGMFDLMGXZFDO-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.00
Rot. Bonds1

About 1-tert-butyl-3-(1-cyanoethyl)urea

1-tert-butyl-3-(1-cyanoethyl)urea (PubChem CID 21316847) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-cyanoethyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(1-cyanoethyl)urea
PubChem CID21316847
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-tert-butyl-3-(1-cyanoethyl)urea
SMILESCC(C#N)NC(=O)NC(C)(C)C
InChIInChI=1S/C8H15N3O/c1-6(5-9)10-7(12)11-8(2,3)4/h6H,1-4H3,(H2,10,11,12)
InChIKeyFYGMFDLMGXZFDO-UHFFFAOYSA-N
XLogP1.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1-cyanoethyl)urea?
The IUPAC name of 1-tert-butyl-3-(1-cyanoethyl)urea (CID 21316847) is 1-tert-butyl-3-(1-cyanoethyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(1-cyanoethyl)urea?
The canonical SMILES for 1-tert-butyl-3-(1-cyanoethyl)urea is CC(C#N)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(1-cyanoethyl)urea?
The InChIKey is FYGMFDLMGXZFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-6(5-9)10-7(12)11-8(2,3)4/h6H,1-4H3,(H2,10,11,12).
What are the key properties of 1-tert-butyl-3-(1-cyanoethyl)urea?
1-tert-butyl-3-(1-cyanoethyl)urea has a molecular weight of 169.23 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-cyanoethyl)urea is sourced from PubChem (CID 21316847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).