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

C16H16N6O — CID 77107659

IUPAC1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C16H16N6O/c1-11-4-3-5-12(2)15(11)19-16(23)21-18-10-13-6-8-14(9-7-13)20-22-17/h3-10H,1-2H3,(H2,19,21,23)/b18-10+
InChIKeyWAAVXOBLFJJUHY-VCHYOVAHSA-N
MW308.35 g/mol
LogP4.40
Rot. Bonds4

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

1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (PubChem CID 77107659) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
PubChem CID77107659
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C16H16N6O/c1-11-4-3-5-12(2)15(11)19-16(23)21-18-10-13-6-8-14(9-7-13)20-22-17/h3-10H,1-2H3,(H2,19,21,23)/b18-10+
InChIKeyWAAVXOBLFJJUHY-VCHYOVAHSA-N
XLogP4.40
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Bromophenyl)methylene]-N-(2,6-dimethylphenyl)-hydrazinecarboxamide
CID 5332392
1-phenyl-3-[(E)-1-phenylhexylideneamino]urea
CID 6373500
Hydrazinecarboximidamide, 2,2'-(carbonylbis(imino-4,1-phenylenemethylidyne))bis-
CID 9577141
1-(Cyclohexylideneamino)-3-(2,6-dimethylphenyl)urea
CID 578299
4-(Diethylamino)benzaldehyde semicarbazone
CID 5337527
(2E)-2-[4-(diethylamino)benzylidene]-N-phenylhydrazinecarboxamide
CID 5406562
1-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-phenylurea
CID 5407232
2-methyl-1-phenyl-1-propanone N-phenylsemicarbazone
CID 5411019
(2E)-N-(2,6-dimethylphenyl)-2-(2-fluorobenzylidene)hydrazinecarboxamide
CID 6882230
(2E)-N-phenyl-2-(1-phenylpropylidene)hydrazinecarboxamide
CID 6944388
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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (CID 77107659) is 1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of 1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is WAAVXOBLFJJUHY-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16N6O/c1-11-4-3-5-12(2)15(11)19-16(23)21-18-10-13-6-8-14(9-7-13)20-22-17/h3-10H,1-2H3,(H2,19,21,23)/b18-10+.
What are the key properties of 1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 308.35 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-azidophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 77107659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).