N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide

C7H14F3N3OS — CID 104891315

IUPACN'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide
SMILESCC(C(N)=NO)N(C)CCSC(F)(F)F
InChIInChI=1S/C7H14F3N3OS/c1-5(6(11)12-14)13(2)3-4-15-7(8,9)10/h5,14H,3-4H2,1-2H3,(H2,11,12)
InChIKeyASOHWWCVOMZKBM-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.31
Rot. Bonds5

About N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide

N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide (PubChem CID 104891315) has the molecular formula C7H14F3N3OS and a molecular weight of 245.27 g/mol. Its IUPAC name is N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide
PubChem CID104891315
Molecular FormulaC7H14F3N3OS
Molecular Weight245.27 g/mol
Exact Mass245.08
IUPAC NameN'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide
SMILESCC(C(N)=NO)N(C)CCSC(F)(F)F
InChIInChI=1S/C7H14F3N3OS/c1-5(6(11)12-14)13(2)3-4-15-7(8,9)10/h5,14H,3-4H2,1-2H3,(H2,11,12)
InChIKeyASOHWWCVOMZKBM-UHFFFAOYSA-N
XLogP1.31
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.31
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'}, {'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 N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide?
The IUPAC name of N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide (CID 104891315) is N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide is CC(C(N)=NO)N(C)CCSC(F)(F)F.
What is the InChIKey of N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide?
The InChIKey is ASOHWWCVOMZKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3OS/c1-5(6(11)12-14)13(2)3-4-15-7(8,9)10/h5,14H,3-4H2,1-2H3,(H2,11,12).
What are the key properties of N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide?
N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide has a molecular weight of 245.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide is sourced from PubChem (CID 104891315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).