[C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea

C13H16ClN3O — CID 54555395

IUPAC[C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea
SMILESCC(C)/N=C(/C=Cc1ccccc1Cl)NC(N)=O
InChIInChI=1S/C13H16ClN3O/c1-9(2)16-12(17-13(15)18)8-7-10-5-3-4-6-11(10)14/h3-9H,1-2H3,(H3,15,16,17,18)
InChIKeyZMUXXGJXFVDMLG-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.83
Rot. Bonds3

About [C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea

[C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea (PubChem CID 54555395) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is [C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea.

Molecular Properties

Compound Name[C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea
PubChem CID54555395
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name[C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea
SMILESCC(C)/N=C(/C=Cc1ccccc1Cl)NC(N)=O
InChIInChI=1S/C13H16ClN3O/c1-9(2)16-12(17-13(15)18)8-7-10-5-3-4-6-11(10)14/h3-9H,1-2H3,(H3,15,16,17,18)
InChIKeyZMUXXGJXFVDMLG-UHFFFAOYSA-N
XLogP2.83
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea
CID 13209314
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786967
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
CID 76912329
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate
CID 5098902
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 4508709
(E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide
CID 13209291

Frequently Asked Questions

What is the IUPAC name of [C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea?
The IUPAC name of [C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea (CID 54555395) is [C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea.
What is the SMILES notation for [C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea?
The canonical SMILES for [C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea is CC(C)/N=C(/C=Cc1ccccc1Cl)NC(N)=O.
What is the InChIKey of [C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea?
The InChIKey is ZMUXXGJXFVDMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9(2)16-12(17-13(15)18)8-7-10-5-3-4-6-11(10)14/h3-9H,1-2H3,(H3,15,16,17,18).
What are the key properties of [C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea?
[C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea has a molecular weight of 265.74 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea is sourced from PubChem (CID 54555395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).