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

C16H15BrClN3O — CID 77105263

IUPAC1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1Cl
InChIInChI=1S/C16H15BrClN3O/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+
InChIKeyDWYGHADSZWXGMA-DJKKODMXSA-N
MW380.67 g/mol
LogP4.87
Rot. Bonds3

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

1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (PubChem CID 77105263) has the molecular formula C16H15BrClN3O and a molecular weight of 380.67 g/mol. Its IUPAC name is 1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
PubChem CID77105263
Molecular FormulaC16H15BrClN3O
Molecular Weight380.67 g/mol
Exact Mass379.01
IUPAC Name1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1Cl
InChIInChI=1S/C16H15BrClN3O/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+
InChIKeyDWYGHADSZWXGMA-DJKKODMXSA-N
XLogP4.87
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.67
LogP ≤ 54.87
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'}

Analyze 1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (CID 77105263) is 1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1Cl.
What is the InChIKey of 1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is DWYGHADSZWXGMA-DJKKODMXSA-N. The full InChI is InChI=1S/C16H15BrClN3O/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-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 380.67 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-bromo-2-chlorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 77105263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).