N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide

C6H13F3N4O3S — CID 104978432

IUPACN'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide
SMILESCC(CNS(=O)(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C6H13F3N4O3S/c1-4(5(10)13-14)2-11-17(15,16)12-3-6(7,8)9/h4,11-12,14H,2-3H2,1H3,(H2,10,13)
InChIKeyTWPUXJYZUHHYRQ-UHFFFAOYSA-N
MW278.26 g/mol
LogP-0.64
Rot. Bonds6

About N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide

N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide (PubChem CID 104978432) has the molecular formula C6H13F3N4O3S and a molecular weight of 278.26 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide
PubChem CID104978432
Molecular FormulaC6H13F3N4O3S
Molecular Weight278.26 g/mol
Exact Mass278.07
IUPAC NameN'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide
SMILESCC(CNS(=O)(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C6H13F3N4O3S/c1-4(5(10)13-14)2-11-17(15,16)12-3-6(7,8)9/h4,11-12,14H,2-3H2,1H3,(H2,10,13)
InChIKeyTWPUXJYZUHHYRQ-UHFFFAOYSA-N
XLogP-0.64
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
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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Related Compounds

3-(difluoromethylsulfonylamino)-N'-hydroxy-2-methylpropanimidamide
CID 76953316
N'-hydroxy-3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 104978252
N'-hydroxy-2-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide
CID 104978266
3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 104978350
N'-hydroxy-2-methyl-3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 104978363
N'-hydroxy-3-[2-methylpropyl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 104978380
N'-hydroxy-3-(2,2,2-trifluoroethylsulfamoylamino)butanimidamide
CID 104978412
N'-hydroxy-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide
CID 104978425
N'-hydroxy-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanimidamide
CID 104978519
N'-hydroxy-2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide
CID 104978574
N'-hydroxy-2-(2,2,2-trifluoroethylsulfamoylamino)butanimidamide
CID 113637605
N'-hydroxy-2-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide
CID 113637608

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide (CID 104978432) is N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide is CC(CNS(=O)(=O)NCC(F)(F)F)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide?
The InChIKey is TWPUXJYZUHHYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F3N4O3S/c1-4(5(10)13-14)2-11-17(15,16)12-3-6(7,8)9/h4,11-12,14H,2-3H2,1H3,(H2,10,13).
What are the key properties of N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide?
N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide has a molecular weight of 278.26 g/mol, XLogP of -0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanimidamide is sourced from PubChem (CID 104978432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).