1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea

C13H17N3O2 — CID 137261927

IUPAC1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea
SMILESC=CCc1cccc(/C=N/NC(=O)NCC)c1O
InChIInChI=1S/C13H17N3O2/c1-3-6-10-7-5-8-11(12(10)17)9-15-16-13(18)14-4-2/h3,5,7-9,17H,1,4,6H2,2H3,(H2,14,16,18)/b15-9+
InChIKeyOVQANZDDTRMUIR-OQLLNIDSSA-N
MW247.30 g/mol
LogP1.77
Rot. Bonds5

About 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea

1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea (PubChem CID 137261927) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea
PubChem CID137261927
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea
SMILESC=CCc1cccc(/C=N/NC(=O)NCC)c1O
InChIInChI=1S/C13H17N3O2/c1-3-6-10-7-5-8-11(12(10)17)9-15-16-13(18)14-4-2/h3,5,7-9,17H,1,4,6H2,2H3,(H2,14,16,18)/b15-9+
InChIKeyOVQANZDDTRMUIR-OQLLNIDSSA-N
XLogP1.77
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxybenzaldehyde semicarbazone
CID 135466838
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533447
1-cyclohexyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]urea
CID 6902552
4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid
CID 135589791
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 135723720
2-Hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135502775
1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea
CID 135445530
1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135715618
1-hydroxy-3-[(E)-(2-hydroxyphenyl)methyleneamino]urea
CID 136196487
Hydrazinecarboxamide,2-[(2-hydroxyphenyl)methylene]-
CID 94758
3-ethyl-4-[(E)-(2-hydroxyphenyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135505140
3-Allyl-2-hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135842025

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea?
The IUPAC name of 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea (CID 137261927) is 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea.
What is the SMILES notation for 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea?
The canonical SMILES for 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea is C=CCc1cccc(/C=N/NC(=O)NCC)c1O.
What is the InChIKey of 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea?
The InChIKey is OVQANZDDTRMUIR-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-6-10-7-5-8-11(12(10)17)9-15-16-13(18)14-4-2/h3,5,7-9,17H,1,4,6H2,2H3,(H2,14,16,18)/b15-9+.
What are the key properties of 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea?
1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea has a molecular weight of 247.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea is sourced from PubChem (CID 137261927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).