1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea

C8H12N2O — CID 118121095

IUPAC1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea
SMILESC=C/C=C\C=C\N(C)C(N)=O
InChIInChI=1S/C8H12N2O/c1-3-4-5-6-7-10(2)8(9)11/h3-7H,1H2,2H3,(H2,9,11)/b5-4-,7-6+
InChIKeyIQYMYACHTCIXKS-SCFJQAPRSA-N
MW152.20 g/mol
LogP1.25
Rot. Bonds3

About 1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea

1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea (PubChem CID 118121095) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea.

Molecular Properties

Compound Name1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea
PubChem CID118121095
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea
SMILESC=C/C=C\C=C\N(C)C(N)=O
InChIInChI=1S/C8H12N2O/c1-3-4-5-6-7-10(2)8(9)11/h3-7H,1H2,2H3,(H2,9,11)/b5-4-,7-6+
InChIKeyIQYMYACHTCIXKS-SCFJQAPRSA-N
XLogP1.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea?
The IUPAC name of 1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea (CID 118121095) is 1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea.
What is the SMILES notation for 1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea?
The canonical SMILES for 1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea is C=C/C=C\C=C\N(C)C(N)=O.
What is the InChIKey of 1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea?
The InChIKey is IQYMYACHTCIXKS-SCFJQAPRSA-N. The full InChI is InChI=1S/C8H12N2O/c1-3-4-5-6-7-10(2)8(9)11/h3-7H,1H2,2H3,(H2,9,11)/b5-4-,7-6+.
What are the key properties of 1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea?
1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea has a molecular weight of 152.20 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z)-hexa-1,3,5-trienyl]-1-methylurea is sourced from PubChem (CID 118121095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).