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

C7H13F3N2OS — CID 103371327

IUPAC3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide
SMILESCC(C)SCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c1-4(2)14-3-5(6(11)12-13)7(8,9)10/h4-5,13H,3H2,1-2H3,(H2,11,12)
InChIKeyWKBMUMPQSBFILY-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.05
Rot. Bonds4

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

3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide (PubChem CID 103371327) has the molecular formula C7H13F3N2OS and a molecular weight of 230.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide
PubChem CID103371327
Molecular FormulaC7H13F3N2OS
Molecular Weight230.25 g/mol
Exact Mass230.07
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide
SMILESCC(C)SCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c1-4(2)14-3-5(6(11)12-13)7(8,9)10/h4-5,13H,3H2,1-2H3,(H2,11,12)
InChIKeyWKBMUMPQSBFILY-UHFFFAOYSA-N
XLogP2.05
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.05
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-(propan-2-ylsulfanylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide (CID 103371327) is 3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide is CC(C)SCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide?
The InChIKey is WKBMUMPQSBFILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2OS/c1-4(2)14-3-5(6(11)12-13)7(8,9)10/h4-5,13H,3H2,1-2H3,(H2,11,12).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-(propan-2-ylsulfanylmethyl)propanimidamide has a molecular weight of 230.25 g/mol, XLogP of 2.05, 4 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-(propan-2-ylsulfanylmethyl)propanimidamide is sourced from PubChem (CID 103371327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).