bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate

C22H24Cl2N8O5 — CID 139182832

IUPACbis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate
SMILESCN1CC(=O)N/C1=N\C(=O)Nc1cccc(Cl)c1.CN1CC(=O)N/C1=N\C(=O)Nc1cccc(Cl)c1.O
InChIInChI=1S/2C11H11ClN4O2.H2O/c2*1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8;/h2*2-5H,6H2,1H3,(H2,13,14,15,17,18);1H2
InChIKeyYNFUZLHLVJCNFS-UHFFFAOYSA-N
MW551.39 g/mol
LogP1.75
Rot. Bonds2

About bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate

bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate (PubChem CID 139182832) has the molecular formula C22H24Cl2N8O5 and a molecular weight of 551.39 g/mol. Its IUPAC name is bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate.

Molecular Properties

Compound Namebis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate
PubChem CID139182832
Molecular FormulaC22H24Cl2N8O5
Molecular Weight551.39 g/mol
Exact Mass550.12
IUPAC Namebis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate
SMILESCN1CC(=O)N/C1=N\C(=O)Nc1cccc(Cl)c1.CN1CC(=O)N/C1=N\C(=O)Nc1cccc(Cl)c1.O
InChIInChI=1S/2C11H11ClN4O2.H2O/c2*1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8;/h2*2-5H,6H2,1H3,(H2,13,14,15,17,18);1H2
InChIKeyYNFUZLHLVJCNFS-UHFFFAOYSA-N
XLogP1.75
TPSA179.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.39
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[1-methyl-5-[(2-methylphenyl)methylidene]-4-oxoimidazolidin-2-ylidene]urea
CID 137136357
1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-thiophen-2-ylurea
CID 135999413
1-(3-chlorophenyl)-3-[5-[(4-methoxyphenyl)methylidene]-1-methyl-4-oxoimidazolidin-2-ylidene]urea
CID 137122963
(3-chlorophenyl)carbamoyliminocarbamic acid
CID 69123741
1-(2-chloro-1-hydroxy-4-pyridinylidene)-3-(3-chlorophenyl)urea
CID 54386598
N-(3-chlorophenyl)-3-(2,2-dimethylpiperazin-1-yl)propanamide
CID 65462766
N-(3-chlorophenyl)-3-methylpiperidine-3-carboxamide
CID 63132655
1-(3-chlorophenyl)-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
CID 98157418
N-(3-chlorophenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 23071915
N-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 143538535
methyl N-(3-chlorophenyl)carbamate
CID 16529
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382

Frequently Asked Questions

What is the IUPAC name of bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate?
The IUPAC name of bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate (CID 139182832) is bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate.
What is the SMILES notation for bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate?
The canonical SMILES for bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate is CN1CC(=O)N/C1=N\C(=O)Nc1cccc(Cl)c1.CN1CC(=O)N/C1=N\C(=O)Nc1cccc(Cl)c1.O.
What is the InChIKey of bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate?
The InChIKey is YNFUZLHLVJCNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11ClN4O2.H2O/c2*1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8;/h2*2-5H,6H2,1H3,(H2,13,14,15,17,18);1H2.
What are the key properties of bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate?
bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate has a molecular weight of 551.39 g/mol, XLogP of 1.75, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3E)-1-(3-chlorophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea);hydrate is sourced from PubChem (CID 139182832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).