1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea

C11H13F3N4O2 — CID 115911706

IUPAC1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(C(F)(F)F)cc1/C(N)=N/O
InChIInChI=1S/C11H13F3N4O2/c1-2-16-10(19)17-8-4-3-6(11(12,13)14)5-7(8)9(15)18-20/h3-5,20H,2H2,1H3,(H2,15,18)(H2,16,17,19)
InChIKeyRHUSLJQVFZNABG-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.94
Rot. Bonds3

About 1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea

1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea (PubChem CID 115911706) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea
PubChem CID115911706
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(C(F)(F)F)cc1/C(N)=N/O
InChIInChI=1S/C11H13F3N4O2/c1-2-16-10(19)17-8-4-3-6(11(12,13)14)5-7(8)9(15)18-20/h3-5,20H,2H2,1H3,(H2,15,18)(H2,16,17,19)
InChIKeyRHUSLJQVFZNABG-UHFFFAOYSA-N
XLogP1.94
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea (CID 115911706) is 1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea is CCNC(=O)Nc1ccc(C(F)(F)F)cc1/C(N)=N/O.
What is the InChIKey of 1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea?
The InChIKey is RHUSLJQVFZNABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c1-2-16-10(19)17-8-4-3-6(11(12,13)14)5-7(8)9(15)18-20/h3-5,20H,2H2,1H3,(H2,15,18)(H2,16,17,19).
What are the key properties of 1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea?
1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea has a molecular weight of 290.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 115911706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).