1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea

C15H10Cl4N4O — CID 6861508

IUPAC1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(Cl)cc1Cl)N/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H10Cl4N4O/c16-11-3-1-9(13(18)5-11)7-20-22-15(24)23-21-8-10-2-4-12(17)6-14(10)19/h1-8H,(H2,22,23,24)/b20-7+,21-8+
InChIKeyAFJFPVJYDDLXJN-BPYXDGQXSA-N
MW404.08 g/mol
LogP4.97
Rot. Bonds4

About 1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea

1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea (PubChem CID 6861508) has the molecular formula C15H10Cl4N4O and a molecular weight of 404.08 g/mol. Its IUPAC name is 1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea
PubChem CID6861508
Molecular FormulaC15H10Cl4N4O
Molecular Weight404.08 g/mol
Exact Mass401.96
IUPAC Name1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(Cl)cc1Cl)N/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H10Cl4N4O/c16-11-3-1-9(13(18)5-11)7-20-22-15(24)23-21-8-10-2-4-12(17)6-14(10)19/h1-8H,(H2,22,23,24)/b20-7+,21-8+
InChIKeyAFJFPVJYDDLXJN-BPYXDGQXSA-N
XLogP4.97
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.08
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Robenidine
CID 9570438
Robenidine Hydrochloride
CID 16212175
2,4-Dichlorobenzaldehyde thiosemicarbazone
CID 6871300
4-Chlorobenzaldehyde semicarbazone
CID 9566093
1,5-Bis(2-chlorobenzylidene)carbonohydrazide
CID 9584581
Cycostat
CID 9570437
1-(2,4-Dichlorobenzylidene) thiosemicarbazide
CID 668095
1,2-bis[(E)-(4-chloro-2-fluorophenyl)methylideneamino]guanidine
CID 118918787
Hydrazinecarboxamide, 2-(2,6-dichlorophenyl)methylene-
CID 6861640
2-Chlorobenzaldehyde semicarbazone
CID 9566091
3-Chlorobenzaldehyde semicarbazone
CID 9603065
Cytostat
CID 33196

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea?
The IUPAC name of 1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea (CID 6861508) is 1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea.
What is the SMILES notation for 1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea?
The canonical SMILES for 1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea is O=C(N/N=C/c1ccc(Cl)cc1Cl)N/N=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of 1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea?
The InChIKey is AFJFPVJYDDLXJN-BPYXDGQXSA-N. The full InChI is InChI=1S/C15H10Cl4N4O/c16-11-3-1-9(13(18)5-11)7-20-22-15(24)23-21-8-10-2-4-12(17)6-14(10)19/h1-8H,(H2,22,23,24)/b20-7+,21-8+.
What are the key properties of 1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea?
1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea has a molecular weight of 404.08 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(2,4-dichlorophenyl)methylideneamino]urea is sourced from PubChem (CID 6861508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).