[C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea

C13H16ClN3O — CID 13209314

IUPAC[C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea
SMILESCCC/N=C(/C=C/c1ccccc1Cl)NC(N)=O
InChIInChI=1S/C13H16ClN3O/c1-2-9-16-12(17-13(15)18)8-7-10-5-3-4-6-11(10)14/h3-8H,2,9H2,1H3,(H3,15,16,17,18)/b8-7+
InChIKeyUVSRTWLWXJXUAX-BQYQJAHWSA-N
MW265.74 g/mol
LogP2.83
Rot. Bonds4

About [C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea

[C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea (PubChem CID 13209314) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is [C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea.

Molecular Properties

Compound Name[C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea
PubChem CID13209314
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name[C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea
SMILESCCC/N=C(/C=C/c1ccccc1Cl)NC(N)=O
InChIInChI=1S/C13H16ClN3O/c1-2-9-16-12(17-13(15)18)8-7-10-5-3-4-6-11(10)14/h3-8H,2,9H2,1H3,(H3,15,16,17,18)/b8-7+
InChIKeyUVSRTWLWXJXUAX-BQYQJAHWSA-N
XLogP2.83
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea
CID 54555395
[N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride
CID 70532791
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
ethyl (E)-4-(2-chlorophenyl)-2-oxobut-3-enoate
CID 53386631
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786967
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide
CID 4508506
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
ethyl 5-(2-chlorophenyl)-3-methoxypenta-2,4-dienoate
CID 54351408
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276

Frequently Asked Questions

What is the IUPAC name of [C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea?
The IUPAC name of [C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea (CID 13209314) is [C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea.
What is the SMILES notation for [C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea?
The canonical SMILES for [C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea is CCC/N=C(/C=C/c1ccccc1Cl)NC(N)=O.
What is the InChIKey of [C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea?
The InChIKey is UVSRTWLWXJXUAX-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-2-9-16-12(17-13(15)18)8-7-10-5-3-4-6-11(10)14/h3-8H,2,9H2,1H3,(H3,15,16,17,18)/b8-7+.
What are the key properties of [C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea?
[C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea has a molecular weight of 265.74 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea is sourced from PubChem (CID 13209314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).