3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide

C7H8F3N3OS — CID 106922888

IUPAC3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CSc1ncco1)C(F)(F)F
InChIInChI=1S/C7H8F3N3OS/c8-7(9,10)4(5(11)12)3-15-6-13-1-2-14-6/h1-2,4H,3H2,(H3,11,12)
InChIKeyINGUTXYXEDFSLA-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.88
Rot. Bonds4

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

3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide (PubChem CID 106922888) has the molecular formula C7H8F3N3OS and a molecular weight of 239.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide
PubChem CID106922888
Molecular FormulaC7H8F3N3OS
Molecular Weight239.22 g/mol
Exact Mass239.03
IUPAC Name3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CSc1ncco1)C(F)(F)F
InChIInChI=1S/C7H8F3N3OS/c8-7(9,10)4(5(11)12)3-15-6-13-1-2-14-6/h1-2,4H,3H2,(H3,11,12)
InChIKeyINGUTXYXEDFSLA-UHFFFAOYSA-N
XLogP1.88
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide (CID 106922888) is 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide is [H]/N=C(\N)C(CSc1ncco1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide?
The InChIKey is INGUTXYXEDFSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3OS/c8-7(9,10)4(5(11)12)3-15-6-13-1-2-14-6/h1-2,4H,3H2,(H3,11,12).
What are the key properties of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide?
3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide has a molecular weight of 239.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanimidamide is sourced from PubChem (CID 106922888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).