[[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea

C12H16FN3O2 — CID 168532133

IUPAC[[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea
SMILESCC(C)OCc1ccc(C=NNC(N)=O)cc1F
InChIInChI=1S/C12H16FN3O2/c1-8(2)18-7-10-4-3-9(5-11(10)13)6-15-16-12(14)17/h3-6,8H,7H2,1-2H3,(H3,14,16,17)
InChIKeyLHMPXSUCGDQNNX-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.75
Rot. Bonds5

About [[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea

[[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea (PubChem CID 168532133) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is [[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea
PubChem CID168532133
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name[[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea
SMILESCC(C)OCc1ccc(C=NNC(N)=O)cc1F
InChIInChI=1S/C12H16FN3O2/c1-8(2)18-7-10-4-3-9(5-11(10)13)6-15-16-12(14)17/h3-6,8H,7H2,1-2H3,(H3,14,16,17)
InChIKeyLHMPXSUCGDQNNX-UHFFFAOYSA-N
XLogP1.75
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea (CID 168532133) is [[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea is CC(C)OCc1ccc(C=NNC(N)=O)cc1F.
What is the InChIKey of [[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea?
The InChIKey is LHMPXSUCGDQNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8(2)18-7-10-4-3-9(5-11(10)13)6-15-16-12(14)17/h3-6,8H,7H2,1-2H3,(H3,14,16,17).
What are the key properties of [[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea?
[[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea has a molecular weight of 253.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-fluoro-4-(propan-2-yloxymethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168532133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).