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

C16H16BrN3O — CID 5332392

IUPAC1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O/c1-11-4-3-5-12(2)15(11)19-16(21)20-18-10-13-6-8-14(17)9-7-13/h3-10H,1-2H3,(H2,19,20,21)/b18-10+
InChIKeyQVNLLEFLGISSAQ-VCHYOVAHSA-N
MW346.23 g/mol
LogP4.22
Rot. Bonds3

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

1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (PubChem CID 5332392) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
PubChem CID5332392
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O/c1-11-4-3-5-12(2)15(11)19-16(21)20-18-10-13-6-8-14(17)9-7-13/h3-10H,1-2H3,(H2,19,20,21)/b18-10+
InChIKeyQVNLLEFLGISSAQ-VCHYOVAHSA-N
XLogP4.22
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[(E)-(4-bromo-2-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77107657
(2E)-N-(2,6-dimethylphenyl)-2-(2-fluorobenzylidene)hydrazinecarboxamide
CID 6882230
1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)thiourea
CID 9713922
1-(2,6-dimethylphenyl)-3-[(E)-(4-methylphenyl)methylideneamino]urea
CID 11687781
1-(2,6-dimethylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]urea
CID 77105066
1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea
CID 77105067
1-(2,6-dimethylphenyl)-3-[(E)-(4-iodophenyl)methylideneamino]urea
CID 77105069
1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea
CID 77105070
1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77105071
1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77105262
1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77105263
1-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77105264

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (CID 5332392) is 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is QVNLLEFLGISSAQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-11-4-3-5-12(2)15(11)19-16(21)20-18-10-13-6-8-14(17)9-7-13/h3-10H,1-2H3,(H2,19,20,21)/b18-10+.
What are the key properties of 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 346.23 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 5332392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).