1-butyl-3-prop-2-enylurea

C8H16N2O — CID 4199411

IUPAC1-butyl-3-prop-2-enylurea
SMILESC=CCNC(=O)NCCCC
InChIInChI=1S/C8H16N2O/c1-3-5-7-10-8(11)9-6-4-2/h4H,2-3,5-7H2,1H3,(H2,9,10,11)
InChIKeyYEQOXGOQVWKVJF-UHFFFAOYSA-N
MW156.23 g/mol
LogP1.27
Rot. Bonds5

About 1-butyl-3-prop-2-enylurea

1-butyl-3-prop-2-enylurea (PubChem CID 4199411) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 1-butyl-3-prop-2-enylurea.

Molecular Properties

Compound Name1-butyl-3-prop-2-enylurea
PubChem CID4199411
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name1-butyl-3-prop-2-enylurea
SMILESC=CCNC(=O)NCCCC
InChIInChI=1S/C8H16N2O/c1-3-5-7-10-8(11)9-6-4-2/h4H,2-3,5-7H2,1H3,(H2,9,10,11)
InChIKeyYEQOXGOQVWKVJF-UHFFFAOYSA-N
XLogP1.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-prop-2-enylurea?
The IUPAC name of 1-butyl-3-prop-2-enylurea (CID 4199411) is 1-butyl-3-prop-2-enylurea.
What is the SMILES notation for 1-butyl-3-prop-2-enylurea?
The canonical SMILES for 1-butyl-3-prop-2-enylurea is C=CCNC(=O)NCCCC.
What is the InChIKey of 1-butyl-3-prop-2-enylurea?
The InChIKey is YEQOXGOQVWKVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-3-5-7-10-8(11)9-6-4-2/h4H,2-3,5-7H2,1H3,(H2,9,10,11).
What are the key properties of 1-butyl-3-prop-2-enylurea?
1-butyl-3-prop-2-enylurea has a molecular weight of 156.23 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-prop-2-enylurea is sourced from PubChem (CID 4199411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).