1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea

C12H16FN3O — CID 131990795

IUPAC1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea
SMILESCC(C)(C)/C=N/NC(=O)Nc1ccccc1F
InChIInChI=1S/C12H16FN3O/c1-12(2,3)8-14-16-11(17)15-10-7-5-4-6-9(10)13/h4-8H,1-3H3,(H2,15,16,17)/b14-8+
InChIKeyILSYFSQVPUZQGY-RIYZIHGNSA-N
MW237.28 g/mol
LogP2.98
Rot. Bonds2

About 1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea

1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea (PubChem CID 131990795) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea
PubChem CID131990795
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea
SMILESCC(C)(C)/C=N/NC(=O)Nc1ccccc1F
InChIInChI=1S/C12H16FN3O/c1-12(2,3)8-14-16-11(17)15-10-7-5-4-6-9(10)13/h4-8H,1-3H3,(H2,15,16,17)/b14-8+
InChIKeyILSYFSQVPUZQGY-RIYZIHGNSA-N
XLogP2.98
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.98
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-(2,2-dimethylpropanoylamino)-3-(2-fluorophenyl)urea
CID 17269898
1-(2-fluorophenyl)-3-(2,2,4,4-tetrafluoro-3-methylpentan-3-yl)urea
CID 71046474
1-ethenyl-3-(2-fluorophenyl)urea
CID 108909167
N-(4-tert-butylphenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954690
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methylbutyl]urea
CID 94798731
1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
CID 106141258
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
1-(2-fluorophenyl)-3-[(E)-2-methylbut-1-enyl]urea
CID 108914322
N'-(2-fluorophenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967144
(2S)-2-chloro-N-[(2-fluorophenyl)carbamoyl]propanamide
CID 93258112
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-fluorophenyl)urea
CID 17380662
N-(2-fluorophenyl)-N'-[(Z)-(2-methylphenyl)methylideneamino]oxamide
CID 8898803

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea (CID 131990795) is 1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea is CC(C)(C)/C=N/NC(=O)Nc1ccccc1F.
What is the InChIKey of 1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea?
The InChIKey is ILSYFSQVPUZQGY-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-12(2,3)8-14-16-11(17)15-10-7-5-4-6-9(10)13/h4-8H,1-3H3,(H2,15,16,17)/b14-8+.
What are the key properties of 1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea?
1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea has a molecular weight of 237.28 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2,2-dimethylpropylideneamino]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 131990795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).