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

C17H16F3N3O — CID 77105070

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O/c1-11-4-3-5-12(2)15(11)22-16(24)23-21-10-13-6-8-14(9-7-13)17(18,19)20/h3-10H,1-2H3,(H2,22,23,24)/b21-10+
InChIKeyWPZSCKLJSGBLPE-UFFVCSGVSA-N
MW335.33 g/mol
LogP4.48
Rot. Bonds3

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

1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea (PubChem CID 77105070) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea
PubChem CID77105070
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O/c1-11-4-3-5-12(2)15(11)22-16(24)23-21-10-13-6-8-14(9-7-13)17(18,19)20/h3-10H,1-2H3,(H2,22,23,24)/b21-10+
InChIKeyWPZSCKLJSGBLPE-UFFVCSGVSA-N
XLogP4.48
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea (CID 77105070) is 1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea?
The InChIKey is WPZSCKLJSGBLPE-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-11-4-3-5-12(2)15(11)22-16(24)23-21-10-13-6-8-14(9-7-13)17(18,19)20/h3-10H,1-2H3,(H2,22,23,24)/b21-10+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea has a molecular weight of 335.33 g/mol, XLogP of 4.48, 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-(trifluoromethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 77105070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).