[(E)-octan-2-ylideneamino]urea

C9H19N3O — CID 5385518

IUPAC[(E)-octan-2-ylideneamino]urea
SMILESCCCCCC/C(C)=N/NC(N)=O
InChIInChI=1S/C9H19N3O/c1-3-4-5-6-7-8(2)11-12-9(10)13/h3-7H2,1-2H3,(H3,10,12,13)/b11-8+
InChIKeyCOGNJHDCPSNYEH-DHZHZOJOSA-N
MW185.27 g/mol
LogP2.00
Rot. Bonds6

About [(E)-octan-2-ylideneamino]urea

[(E)-octan-2-ylideneamino]urea (PubChem CID 5385518) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is [(E)-octan-2-ylideneamino]urea.

Molecular Properties

Compound Name[(E)-octan-2-ylideneamino]urea
PubChem CID5385518
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name[(E)-octan-2-ylideneamino]urea
SMILESCCCCCC/C(C)=N/NC(N)=O
InChIInChI=1S/C9H19N3O/c1-3-4-5-6-7-8(2)11-12-9(10)13/h3-7H2,1-2H3,(H3,10,12,13)/b11-8+
InChIKeyCOGNJHDCPSNYEH-DHZHZOJOSA-N
XLogP2.00
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(E)-octan-2-ylideneamino]urea?
The IUPAC name of [(E)-octan-2-ylideneamino]urea (CID 5385518) is [(E)-octan-2-ylideneamino]urea.
What is the SMILES notation for [(E)-octan-2-ylideneamino]urea?
The canonical SMILES for [(E)-octan-2-ylideneamino]urea is CCCCCC/C(C)=N/NC(N)=O.
What is the InChIKey of [(E)-octan-2-ylideneamino]urea?
The InChIKey is COGNJHDCPSNYEH-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H19N3O/c1-3-4-5-6-7-8(2)11-12-9(10)13/h3-7H2,1-2H3,(H3,10,12,13)/b11-8+.
What are the key properties of [(E)-octan-2-ylideneamino]urea?
[(E)-octan-2-ylideneamino]urea has a molecular weight of 185.27 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-octan-2-ylideneamino]urea is sourced from PubChem (CID 5385518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).