(butylideneamino)urea

C5H11N3O — CID 548232

IUPAC(butylideneamino)urea
SMILESCCCC=NNC(N)=O
InChIInChI=1S/C5H11N3O/c1-2-3-4-7-8-5(6)9/h4H,2-3H2,1H3,(H3,6,8,9)
InChIKeyYRBQCUYYYJZPKC-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.44
Rot. Bonds3

About (butylideneamino)urea

(butylideneamino)urea (PubChem CID 548232) has the molecular formula C5H11N3O and a molecular weight of 129.16 g/mol. Its IUPAC name is (butylideneamino)urea.

Molecular Properties

Compound Name(butylideneamino)urea
PubChem CID548232
Molecular FormulaC5H11N3O
Molecular Weight129.16 g/mol
Exact Mass129.09
IUPAC Name(butylideneamino)urea
SMILESCCCC=NNC(N)=O
InChIInChI=1S/C5H11N3O/c1-2-3-4-7-8-5(6)9/h4H,2-3H2,1H3,(H3,6,8,9)
InChIKeyYRBQCUYYYJZPKC-UHFFFAOYSA-N
XLogP0.44
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (butylideneamino)urea?
The IUPAC name of (butylideneamino)urea (CID 548232) is (butylideneamino)urea.
What is the SMILES notation for (butylideneamino)urea?
The canonical SMILES for (butylideneamino)urea is CCCC=NNC(N)=O.
What is the InChIKey of (butylideneamino)urea?
The InChIKey is YRBQCUYYYJZPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O/c1-2-3-4-7-8-5(6)9/h4H,2-3H2,1H3,(H3,6,8,9).
What are the key properties of (butylideneamino)urea?
(butylideneamino)urea has a molecular weight of 129.16 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (butylideneamino)urea is sourced from PubChem (CID 548232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).