[[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea

C13H16N4O2 — CID 154721294

IUPAC[[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea
SMILESCC(=O)C(/C=C(/C)NNC(N)=O)=N\c1ccccc1
InChIInChI=1S/C13H16N4O2/c1-9(16-17-13(14)19)8-12(10(2)18)15-11-6-4-3-5-7-11/h3-8,16H,1-2H3,(H3,14,17,19)/b9-8-,15-12-
InChIKeyYNWDITRMWQWEMM-FVCILMKBSA-N
MW260.30 g/mol
LogP1.42
Rot. Bonds5

About [[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea

[[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea (PubChem CID 154721294) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is [[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea.

Molecular Properties

Compound Name[[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea
PubChem CID154721294
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name[[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea
SMILESCC(=O)C(/C=C(/C)NNC(N)=O)=N\c1ccccc1
InChIInChI=1S/C13H16N4O2/c1-9(16-17-13(14)19)8-12(10(2)18)15-11-6-4-3-5-7-11/h3-8,16H,1-2H3,(H3,14,17,19)/b9-8-,15-12-
InChIKeyYNWDITRMWQWEMM-FVCILMKBSA-N
XLogP1.42
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenyliminobutan-2-one
CID 12823040
(Z)-2-acetyl-3-hydroxy-N'-phenylbut-2-enimidamide
CID 137183212
N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide
CID 3076942
(Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one
CID 171543521
(Z)-5-methyl-4-phenyliminohex-2-en-2-amine
CID 177051041
(3-amino-2-formyl-3-phenyliminopropanoyl)-methylcarbamic acid
CID 10038389
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
N-acetyl-N'-phenylcarbamimidoyl bromide
CID 137297946
3-(1-anilinoethenylamino)-N'-phenylbut-2-enimidamide
CID 173491524
[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium
CID 136666146
2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
CID 172723144
diphenyldiazene;urea
CID 175083568

Frequently Asked Questions

What is the IUPAC name of [[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea?
The IUPAC name of [[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea (CID 154721294) is [[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea.
What is the SMILES notation for [[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea?
The canonical SMILES for [[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea is CC(=O)C(/C=C(/C)NNC(N)=O)=N\c1ccccc1.
What is the InChIKey of [[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea?
The InChIKey is YNWDITRMWQWEMM-FVCILMKBSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9(16-17-13(14)19)8-12(10(2)18)15-11-6-4-3-5-7-11/h3-8,16H,1-2H3,(H3,14,17,19)/b9-8-,15-12-.
What are the key properties of [[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea?
[[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea has a molecular weight of 260.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea is sourced from PubChem (CID 154721294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).