(oxan-3-ylideneamino)urea

C6H11N3O2 — CID 77022536

IUPAC(oxan-3-ylideneamino)urea
SMILESNC(=O)NN=C1CCCOC1
InChIInChI=1S/C6H11N3O2/c7-6(10)9-8-5-2-1-3-11-4-5/h1-4H2,(H3,7,9,10)
InChIKeySTOUSJXOFZTZCD-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.18
Rot. Bonds1

About (oxan-3-ylideneamino)urea

(oxan-3-ylideneamino)urea (PubChem CID 77022536) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is (oxan-3-ylideneamino)urea.

Molecular Properties

Compound Name(oxan-3-ylideneamino)urea
PubChem CID77022536
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name(oxan-3-ylideneamino)urea
SMILESNC(=O)NN=C1CCCOC1
InChIInChI=1S/C6H11N3O2/c7-6(10)9-8-5-2-1-3-11-4-5/h1-4H2,(H3,7,9,10)
InChIKeySTOUSJXOFZTZCD-UHFFFAOYSA-N
XLogP-0.18
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (oxan-3-ylideneamino)urea?
The IUPAC name of (oxan-3-ylideneamino)urea (CID 77022536) is (oxan-3-ylideneamino)urea.
What is the SMILES notation for (oxan-3-ylideneamino)urea?
The canonical SMILES for (oxan-3-ylideneamino)urea is NC(=O)NN=C1CCCOC1.
What is the InChIKey of (oxan-3-ylideneamino)urea?
The InChIKey is STOUSJXOFZTZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c7-6(10)9-8-5-2-1-3-11-4-5/h1-4H2,(H3,7,9,10).
What are the key properties of (oxan-3-ylideneamino)urea?
(oxan-3-ylideneamino)urea has a molecular weight of 157.17 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (oxan-3-ylideneamino)urea is sourced from PubChem (CID 77022536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).