buta-1,3-dienylurea

C5H8N2O — CID 76542948

IUPACbuta-1,3-dienylurea
SMILESC=CC=CNC(N)=O
InChIInChI=1S/C5H8N2O/c1-2-3-4-7-5(6)8/h2-4H,1H2,(H3,6,7,8)
InChIKeyKAAIRXJVIHFTMO-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.35
Rot. Bonds2

About buta-1,3-dienylurea

buta-1,3-dienylurea (PubChem CID 76542948) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is buta-1,3-dienylurea.

Molecular Properties

Compound Namebuta-1,3-dienylurea
PubChem CID76542948
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Namebuta-1,3-dienylurea
SMILESC=CC=CNC(N)=O
InChIInChI=1S/C5H8N2O/c1-2-3-4-7-5(6)8/h2-4H,1H2,(H3,6,7,8)
InChIKeyKAAIRXJVIHFTMO-UHFFFAOYSA-N
XLogP0.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-dienylurea?
The IUPAC name of buta-1,3-dienylurea (CID 76542948) is buta-1,3-dienylurea.
What is the SMILES notation for buta-1,3-dienylurea?
The canonical SMILES for buta-1,3-dienylurea is C=CC=CNC(N)=O.
What is the InChIKey of buta-1,3-dienylurea?
The InChIKey is KAAIRXJVIHFTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-2-3-4-7-5(6)8/h2-4H,1H2,(H3,6,7,8).
What are the key properties of buta-1,3-dienylurea?
buta-1,3-dienylurea has a molecular weight of 112.13 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dienylurea is sourced from PubChem (CID 76542948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).