2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide

C8H19N3O2S — CID 90441717

IUPAC2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide
SMILES[2H]C([2H])([2H])C(N[S@@](=O)C(C)(C)C)(/C(N)=N/O)C([2H])([2H])[2H]
InChIInChI=1S/C8H19N3O2S/c1-7(2,3)14(13)11-8(4,5)6(9)10-12/h11-12H,1-5H3,(H2,9,10)/t14-/m0/s1/i4D3,5D3
InChIKeyGDLPSAVARFDMCG-VVCWSJISSA-N
MW227.36 g/mol
LogP0.56
Rot. Bonds5

About 2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide

2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide (PubChem CID 90441717) has the molecular formula C8H19N3O2S and a molecular weight of 227.36 g/mol. Its IUPAC name is 2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide.

Molecular Properties

Compound Name2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide
PubChem CID90441717
Molecular FormulaC8H19N3O2S
Molecular Weight227.36 g/mol
Exact Mass227.16
IUPAC Name2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide
SMILES[2H]C([2H])([2H])C(N[S@@](=O)C(C)(C)C)(/C(N)=N/O)C([2H])([2H])[2H]
InChIInChI=1S/C8H19N3O2S/c1-7(2,3)14(13)11-8(4,5)6(9)10-12/h11-12H,1-5H3,(H2,9,10)/t14-/m0/s1/i4D3,5D3
InChIKeyGDLPSAVARFDMCG-VVCWSJISSA-N
XLogP0.56
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 50.56
H-Bond Donors ≤ 53
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 2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide?
The IUPAC name of 2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide (CID 90441717) is 2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide.
What is the SMILES notation for 2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide?
The canonical SMILES for 2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide is [2H]C([2H])([2H])C(N[S@@](=O)C(C)(C)C)(/C(N)=N/O)C([2H])([2H])[2H].
What is the InChIKey of 2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide?
The InChIKey is GDLPSAVARFDMCG-VVCWSJISSA-N. The full InChI is InChI=1S/C8H19N3O2S/c1-7(2,3)14(13)11-8(4,5)6(9)10-12/h11-12H,1-5H3,(H2,9,10)/t14-/m0/s1/i4D3,5D3.
What are the key properties of 2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide?
2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide has a molecular weight of 227.36 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-tert-butylsulfinyl]amino]-3,3,3-trideuterio-N'-hydroxy-2-(trideuteriomethyl)propanimidamide is sourced from PubChem (CID 90441717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).