N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide

C8H19N3O2S — CID 104865880

IUPACN'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide
SMILESCC(CC(N)=NO)NC(C)CS(C)=O
InChIInChI=1S/C8H19N3O2S/c1-6(4-8(9)11-12)10-7(2)5-14(3)13/h6-7,10,12H,4-5H2,1-3H3,(H2,9,11)
InChIKeyUOZMOHVQIRSWOD-UHFFFAOYSA-N
MW221.33 g/mol
LogP-0.13
Rot. Bonds6

About N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide

N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide (PubChem CID 104865880) has the molecular formula C8H19N3O2S and a molecular weight of 221.33 g/mol. Its IUPAC name is N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide
PubChem CID104865880
Molecular FormulaC8H19N3O2S
Molecular Weight221.33 g/mol
Exact Mass221.12
IUPAC NameN'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide
SMILESCC(CC(N)=NO)NC(C)CS(C)=O
InChIInChI=1S/C8H19N3O2S/c1-6(4-8(9)11-12)10-7(2)5-14(3)13/h6-7,10,12H,4-5H2,1-3H3,(H2,9,11)
InChIKeyUOZMOHVQIRSWOD-UHFFFAOYSA-N
XLogP-0.13
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
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

N'-hydroxy-3-(1-hydroxypropan-2-ylamino)butanimidamide
CID 77030452
N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide
CID 104865883
1-methylsulfinyl-N-propan-2-ylpropan-2-amine
CID 104537797
3-(benzhydrylamino)-N'-hydroxybutanimidamide
CID 77028150
2-[(4-amino-4-hydroxyiminobutan-2-yl)amino]acetamide
CID 77027473
N-(4-amino-4-hydroxyiminobutan-2-yl)propanamide
CID 76934536
N'-hydroxy-3-[(1-methoxy-3-methylbutan-2-yl)amino]butanimidamide
CID 77055988
N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]butanimidamide
CID 106161775
3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide
CID 81386366
tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate
CID 94527750
3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide
CID 103370189
2-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfinylpropan-2-yl)pentanamide
CID 104865915

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide?
The IUPAC name of N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide (CID 104865880) is N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide.
What is the SMILES notation for N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide?
The canonical SMILES for N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide is CC(CC(N)=NO)NC(C)CS(C)=O.
What is the InChIKey of N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide?
The InChIKey is UOZMOHVQIRSWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2S/c1-6(4-8(9)11-12)10-7(2)5-14(3)13/h6-7,10,12H,4-5H2,1-3H3,(H2,9,11).
What are the key properties of N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide?
N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide has a molecular weight of 221.33 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide is sourced from PubChem (CID 104865880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).