(1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea

C18H12Cl3N5O2 — CID 134072017

IUPAC(1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea
SMILESN#CCN1C/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C18H12Cl3N5O2/c19-11-2-1-3-13(8-11)26-16(10-25(7-6-22)18(26)28)24-17(27)23-12-4-5-14(20)15(21)9-12/h1-5,8-9H,7,10H2,(H,23,27)/b24-16+
InChIKeyLYYTYMUXQDFBEF-LFVJCYFKSA-N
MW436.69 g/mol
LogP5.04
Rot. Bonds3

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

(1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea (PubChem CID 134072017) has the molecular formula C18H12Cl3N5O2 and a molecular weight of 436.69 g/mol. Its IUPAC name is (1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name(1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea
PubChem CID134072017
Molecular FormulaC18H12Cl3N5O2
Molecular Weight436.69 g/mol
Exact Mass435.01
IUPAC Name(1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea
SMILESN#CCN1C/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C18H12Cl3N5O2/c19-11-2-1-3-13(8-11)26-16(10-25(7-6-22)18(26)28)24-17(27)23-12-4-5-14(20)15(21)9-12/h1-5,8-9H,7,10H2,(H,23,27)/b24-16+
InChIKeyLYYTYMUXQDFBEF-LFVJCYFKSA-N
XLogP5.04
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.69
LogP ≤ 55.04
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-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of (1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea (CID 134072017) is (1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for (1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for (1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea is N#CCN1C/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of (1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea?
The InChIKey is LYYTYMUXQDFBEF-LFVJCYFKSA-N. The full InChI is InChI=1S/C18H12Cl3N5O2/c19-11-2-1-3-13(8-11)26-16(10-25(7-6-22)18(26)28)24-17(27)23-12-4-5-14(20)15(21)9-12/h1-5,8-9H,7,10H2,(H,23,27)/b24-16+.
What are the key properties of (1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea?
(1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea has a molecular weight of 436.69 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[3-(3-chlorophenyl)-1-(cyanomethyl)-2-oxoimidazolidin-4-ylidene]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 134072017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).