2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide

C10H18F3N3O2S — CID 106432173

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide
SMILESCCC(CC)(C(=O)NCCSC(F)(F)F)C(N)=NO
InChIInChI=1S/C10H18F3N3O2S/c1-3-9(4-2,7(14)16-18)8(17)15-5-6-19-10(11,12)13/h18H,3-6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyXBGMQKBDFYNELG-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.91
Rot. Bonds7

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide (PubChem CID 106432173) has the molecular formula C10H18F3N3O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide
PubChem CID106432173
Molecular FormulaC10H18F3N3O2S
Molecular Weight301.33 g/mol
Exact Mass301.11
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide
SMILESCCC(CC)(C(=O)NCCSC(F)(F)F)C(N)=NO
InChIInChI=1S/C10H18F3N3O2S/c1-3-9(4-2,7(14)16-18)8(17)15-5-6-19-10(11,12)13/h18H,3-6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyXBGMQKBDFYNELG-UHFFFAOYSA-N
XLogP1.91
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.91
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 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide (CID 106432173) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide is CCC(CC)(C(=O)NCCSC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide?
The InChIKey is XBGMQKBDFYNELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2S/c1-3-9(4-2,7(14)16-18)8(17)15-5-6-19-10(11,12)13/h18H,3-6H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide has a molecular weight of 301.33 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide is sourced from PubChem (CID 106432173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).