1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea

C9H14N2O — CID 123564108

IUPAC1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea
SMILESC=CC(/C=C\C)=NC(=O)NCC
InChIInChI=1S/C9H14N2O/c1-4-7-8(5-2)11-9(12)10-6-3/h4-5,7H,2,6H2,1,3H3,(H,10,12)/b7-4-,11-8?
InChIKeyYMHIUHBJFFDIFK-URBZRCENSA-N
MW166.22 g/mol
LogP1.92
Rot. Bonds3

About 1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea

1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea (PubChem CID 123564108) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea.

Molecular Properties

Compound Name1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea
PubChem CID123564108
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea
SMILESC=CC(/C=C\C)=NC(=O)NCC
InChIInChI=1S/C9H14N2O/c1-4-7-8(5-2)11-9(12)10-6-3/h4-5,7H,2,6H2,1,3H3,(H,10,12)/b7-4-,11-8?
InChIKeyYMHIUHBJFFDIFK-URBZRCENSA-N
XLogP1.92
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea?
The IUPAC name of 1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea (CID 123564108) is 1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea.
What is the SMILES notation for 1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea?
The canonical SMILES for 1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea is C=CC(/C=C\C)=NC(=O)NCC.
What is the InChIKey of 1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea?
The InChIKey is YMHIUHBJFFDIFK-URBZRCENSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-7-8(5-2)11-9(12)10-6-3/h4-5,7H,2,6H2,1,3H3,(H,10,12)/b7-4-,11-8?.
What are the key properties of 1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea?
1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea has a molecular weight of 166.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4Z)-hexa-1,4-dien-3-ylidene]urea is sourced from PubChem (CID 123564108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).