3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide

C8H10F3N3O2S — CID 106922715

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide
SMILESCc1coc(SCC(C(N)=NO)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2S/c1-4-2-16-7(13-4)17-3-5(6(12)14-15)8(9,10)11/h2,5,15H,3H2,1H3,(H2,12,14)
InChIKeySVGNGLFXFUUJCX-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.00
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide (PubChem CID 106922715) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide
PubChem CID106922715
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide
SMILESCc1coc(SCC(C(N)=NO)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2S/c1-4-2-16-7(13-4)17-3-5(6(12)14-15)8(9,10)11/h2,5,15H,3H2,1H3,(H2,12,14)
InChIKeySVGNGLFXFUUJCX-UHFFFAOYSA-N
XLogP2.00
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.00
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-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide (CID 106922715) is 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide is Cc1coc(SCC(C(N)=NO)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide?
The InChIKey is SVGNGLFXFUUJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-4-2-16-7(13-4)17-3-5(6(12)14-15)8(9,10)11/h2,5,15H,3H2,1H3,(H2,12,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide has a molecular weight of 269.25 g/mol, XLogP of 2.00, 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-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide is sourced from PubChem (CID 106922715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).