(1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea

C18H13Cl2N5O2 — CID 134069172

IUPAC(1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea
SMILESN#CCN1C/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H13Cl2N5O2/c19-14-7-6-12(10-15(14)20)22-17(26)23-16-11-24(9-8-21)18(27)25(16)13-4-2-1-3-5-13/h1-7,10H,9,11H2,(H,22,26)/b23-16+
InChIKeyOIKYOTRUFLMINW-XQNSMLJCSA-N
MW402.24 g/mol
LogP4.39
Rot. Bonds3

About (1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea

(1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea (PubChem CID 134069172) has the molecular formula C18H13Cl2N5O2 and a molecular weight of 402.24 g/mol. Its IUPAC name is (1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name(1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea
PubChem CID134069172
Molecular FormulaC18H13Cl2N5O2
Molecular Weight402.24 g/mol
Exact Mass401.04
IUPAC Name(1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea
SMILESN#CCN1C/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H13Cl2N5O2/c19-14-7-6-12(10-15(14)20)22-17(26)23-16-11-24(9-8-21)18(27)25(16)13-4-2-1-3-5-13/h1-7,10H,9,11H2,(H,22,26)/b23-16+
InChIKeyOIKYOTRUFLMINW-XQNSMLJCSA-N
XLogP4.39
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of (1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea (CID 134069172) is (1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for (1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for (1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea is N#CCN1C/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2ccccc2)C1=O.
What is the InChIKey of (1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea?
The InChIKey is OIKYOTRUFLMINW-XQNSMLJCSA-N. The full InChI is InChI=1S/C18H13Cl2N5O2/c19-14-7-6-12(10-15(14)20)22-17(26)23-16-11-24(9-8-21)18(27)25(16)13-4-2-1-3-5-13/h1-7,10H,9,11H2,(H,22,26)/b23-16+.
What are the key properties of (1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea?
(1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea has a molecular weight of 402.24 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[1-(cyanomethyl)-2-oxo-3-phenylimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 134069172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).