1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea

C16H15FIN3O — CID 90298981

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(F)cc1I
InChIInChI=1S/C16H15FIN3O/c1-10-4-3-5-11(2)15(10)20-16(22)21-19-9-12-6-7-13(17)8-14(12)18/h3-9H,1-2H3,(H2,20,21,22)/b19-9+
InChIKeyWTTPXPKMBKRGRC-DJKKODMXSA-N
MW411.22 g/mol
LogP4.20
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea

1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea (PubChem CID 90298981) has the molecular formula C16H15FIN3O and a molecular weight of 411.22 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea
PubChem CID90298981
Molecular FormulaC16H15FIN3O
Molecular Weight411.22 g/mol
Exact Mass411.02
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(F)cc1I
InChIInChI=1S/C16H15FIN3O/c1-10-4-3-5-11(2)15(10)20-16(22)21-19-9-12-6-7-13(17)8-14(12)18/h3-9H,1-2H3,(H2,20,21,22)/b19-9+
InChIKeyWTTPXPKMBKRGRC-DJKKODMXSA-N
XLogP4.20
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea
CID 77108053
1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77108051
[(E)-(5-fluoro-2-methylphenyl)methylideneamino]urea
CID 103942661
N-[(2-chloro-4-fluorophenyl)methylideneamino]-2-methylbenzamide
CID 4980851
1-[[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5222032
3-fluoro-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]benzamide
CID 136828048
1-(2,6-difluorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991420
3-fluoro-N-[(2-hydroxy-4-methylphenyl)methylideneamino]benzamide
CID 795218
N-(2,5-difluorophenyl)-N'-(2,6-dimethylphenyl)oxamide
CID 108532429
N-[(E)-(2,4-difluorophenyl)methylideneamino]benzamide
CID 6909478
3-fluoro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4031826
1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5038961

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea (CID 90298981) is 1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(F)cc1I.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea?
The InChIKey is WTTPXPKMBKRGRC-DJKKODMXSA-N. The full InChI is InChI=1S/C16H15FIN3O/c1-10-4-3-5-11(2)15(10)20-16(22)21-19-9-12-6-7-13(17)8-14(12)18/h3-9H,1-2H3,(H2,20,21,22)/b19-9+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea has a molecular weight of 411.22 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea is sourced from PubChem (CID 90298981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).