1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea

C9H12N2O — CID 141163063

IUPAC1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea
SMILESCCNC(=O)N=C1C=CC=CC1
InChIInChI=1S/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-6H,2,7H2,1H3,(H,10,12)
InChIKeyKLFABANDQFHIDV-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.67
Rot. Bonds1

About 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea

1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea (PubChem CID 141163063) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea
PubChem CID141163063
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea
SMILESCCNC(=O)N=C1C=CC=CC1
InChIInChI=1S/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-6H,2,7H2,1H3,(H,10,12)
InChIKeyKLFABANDQFHIDV-UHFFFAOYSA-N
XLogP1.67
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea?
The IUPAC name of 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea (CID 141163063) is 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea is CCNC(=O)N=C1C=CC=CC1.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea?
The InChIKey is KLFABANDQFHIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-6H,2,7H2,1H3,(H,10,12).
What are the key properties of 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea?
1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea has a molecular weight of 164.21 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-ylidene-3-ethylurea is sourced from PubChem (CID 141163063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).