3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide

C7H8F3N3O2S — CID 106922686

IUPAC3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide
SMILESN/C(=N/O)C(CSc1ncco1)C(F)(F)F
InChIInChI=1S/C7H8F3N3O2S/c8-7(9,10)4(5(11)13-14)3-16-6-12-1-2-15-6/h1-2,4,14H,3H2,(H2,11,13)
InChIKeyQLMZWBYHXHBYBF-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.69
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide (PubChem CID 106922686) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide
PubChem CID106922686
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide
SMILESN/C(=N/O)C(CSc1ncco1)C(F)(F)F
InChIInChI=1S/C7H8F3N3O2S/c8-7(9,10)4(5(11)13-14)3-16-6-12-1-2-15-6/h1-2,4,14H,3H2,(H2,11,13)
InChIKeyQLMZWBYHXHBYBF-UHFFFAOYSA-N
XLogP1.69
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide (CID 106922686) is 3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide is N/C(=N/O)C(CSc1ncco1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide?
The InChIKey is QLMZWBYHXHBYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c8-7(9,10)4(5(11)13-14)3-16-6-12-1-2-15-6/h1-2,4,14H,3H2,(H2,11,13).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide has a molecular weight of 255.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide is sourced from PubChem (CID 106922686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).