3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide

C7H14F3N3OS — CID 103369710

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide
SMILESCSCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H14F3N3OS/c1-15-3-2-12-4-5(6(11)13-14)7(8,9)10/h5,12,14H,2-4H2,1H3,(H2,11,13)
InChIKeyILFOMQZADYTZKO-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.86
Rot. Bonds6

About 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide (PubChem CID 103369710) has the molecular formula C7H14F3N3OS and a molecular weight of 245.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide
PubChem CID103369710
Molecular FormulaC7H14F3N3OS
Molecular Weight245.27 g/mol
Exact Mass245.08
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide
SMILESCSCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H14F3N3OS/c1-15-3-2-12-4-5(6(11)13-14)7(8,9)10/h5,12,14H,2-4H2,1H3,(H2,11,13)
InChIKeyILFOMQZADYTZKO-UHFFFAOYSA-N
XLogP0.86
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-methylsulfanylethylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide (CID 103369710) is 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide is CSCCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide?
The InChIKey is ILFOMQZADYTZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3OS/c1-15-3-2-12-4-5(6(11)13-14)7(8,9)10/h5,12,14H,2-4H2,1H3,(H2,11,13).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide has a molecular weight of 245.27 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide is sourced from PubChem (CID 103369710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).