3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide

C5H9F3N2OS — CID 103371329

IUPAC3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide
SMILESCSCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C5H9F3N2OS/c1-12-2-3(4(9)10-11)5(6,7)8/h3,11H,2H2,1H3,(H2,9,10)
InChIKeyXEQMPAQSUASXCB-UHFFFAOYSA-N
MW202.20 g/mol
LogP1.27
Rot. Bonds3

About 3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide (PubChem CID 103371329) has the molecular formula C5H9F3N2OS and a molecular weight of 202.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide
PubChem CID103371329
Molecular FormulaC5H9F3N2OS
Molecular Weight202.20 g/mol
Exact Mass202.04
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide
SMILESCSCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C5H9F3N2OS/c1-12-2-3(4(9)10-11)5(6,7)8/h3,11H,2H2,1H3,(H2,9,10)
InChIKeyXEQMPAQSUASXCB-UHFFFAOYSA-N
XLogP1.27
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
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 3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide (CID 103371329) is 3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide is CSCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide?
The InChIKey is XEQMPAQSUASXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2OS/c1-12-2-3(4(9)10-11)5(6,7)8/h3,11H,2H2,1H3,(H2,9,10).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide has a molecular weight of 202.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-(methylsulfanylmethyl)propanimidamide is sourced from PubChem (CID 103371329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).