[(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea

C12H19N3O — CID 6368260

IUPAC[(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea
SMILESC#C/C(C)=C/C(C)(C)C/C(C)=N\NC(N)=O
InChIInChI=1S/C12H19N3O/c1-6-9(2)7-12(4,5)8-10(3)14-15-11(13)16/h1,7H,8H2,2-5H3,(H3,13,15,16)/b9-7+,14-10-
InChIKeyVUKQYTWBRZOSMF-HWHFYWTASA-N
MW221.30 g/mol
LogP2.03
Rot. Bonds4

About [(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea

[(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea (PubChem CID 6368260) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is [(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea
PubChem CID6368260
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name[(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea
SMILESC#C/C(C)=C/C(C)(C)C/C(C)=N\NC(N)=O
InChIInChI=1S/C12H19N3O/c1-6-9(2)7-12(4,5)8-10(3)14-15-11(13)16/h1,7H,8H2,2-5H3,(H3,13,15,16)/b9-7+,14-10-
InChIKeyVUKQYTWBRZOSMF-HWHFYWTASA-N
XLogP2.03
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea?
The IUPAC name of [(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea (CID 6368260) is [(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea.
What is the SMILES notation for [(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea?
The canonical SMILES for [(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea is C#C/C(C)=C/C(C)(C)C/C(C)=N\NC(N)=O.
What is the InChIKey of [(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea?
The InChIKey is VUKQYTWBRZOSMF-HWHFYWTASA-N. The full InChI is InChI=1S/C12H19N3O/c1-6-9(2)7-12(4,5)8-10(3)14-15-11(13)16/h1,7H,8H2,2-5H3,(H3,13,15,16)/b9-7+,14-10-.
What are the key properties of [(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea?
[(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea has a molecular weight of 221.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea is sourced from PubChem (CID 6368260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).