(4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea

C12H19N3O — CID 3312136

IUPAC(4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea
SMILESC#CC(C)=CC(C)(C)CC(C)=NNC(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)
InChIKeyVUKQYTWBRZOSMF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.03
Rot. Bonds4

About (4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea

(4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea (PubChem CID 3312136) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea.

Molecular Properties

Compound Name(4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea
PubChem CID3312136
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea
SMILESC#CC(C)=CC(C)(C)CC(C)=NNC(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)
InChIKeyVUKQYTWBRZOSMF-UHFFFAOYSA-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 (4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea?
The IUPAC name of (4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea (CID 3312136) is (4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea.
What is the SMILES notation for (4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea?
The canonical SMILES for (4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea is C#CC(C)=CC(C)(C)CC(C)=NNC(N)=O.
What is the InChIKey of (4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea?
The InChIKey is VUKQYTWBRZOSMF-UHFFFAOYSA-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).
What are the key properties of (4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea?
(4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)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 (4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea is sourced from PubChem (CID 3312136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).