N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide

C8H19N3O2S — CID 104865883

IUPACN'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide
SMILESCC(CS(C)=O)NCCCC(N)=NO
InChIInChI=1S/C8H19N3O2S/c1-7(6-14(2)13)10-5-3-4-8(9)11-12/h7,10,12H,3-6H2,1-2H3,(H2,9,11)
InChIKeyHUTPNNKPGPVRAF-UHFFFAOYSA-N
MW221.33 g/mol
LogP-0.13
Rot. Bonds7

About N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide

N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide (PubChem CID 104865883) has the molecular formula C8H19N3O2S and a molecular weight of 221.33 g/mol. Its IUPAC name is N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide
PubChem CID104865883
Molecular FormulaC8H19N3O2S
Molecular Weight221.33 g/mol
Exact Mass221.12
IUPAC NameN'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide
SMILESCC(CS(C)=O)NCCCC(N)=NO
InChIInChI=1S/C8H19N3O2S/c1-7(6-14(2)13)10-5-3-4-8(9)11-12/h7,10,12H,3-6H2,1-2H3,(H2,9,11)
InChIKeyHUTPNNKPGPVRAF-UHFFFAOYSA-N
XLogP-0.13
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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': '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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Related Compounds

N'-hydroxy-4-(5-methylhexan-2-ylamino)butanimidamide
CID 77030340
5-(butan-2-ylamino)-N'-hydroxypentanimidamide
CID 77026529
N'-hydroxy-3-(1-methylsulfinylpropan-2-ylamino)butanimidamide
CID 104865880
N'-hydroxy-5-(5-methylhexan-2-ylamino)pentanimidamide
CID 77030148
4-(3-ethylpentan-2-ylamino)-N'-hydroxybutanimidamide
CID 77027423
N'-hydroxy-5-(pent-4-yn-2-ylamino)pentanimidamide
CID 104864264
N'-hydroxy-4-(1-imidazol-1-ylpropan-2-ylamino)butanimidamide
CID 77030707
3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide
CID 103370189
N'-hydroxy-5-(1-piperidin-1-ylpropan-2-ylamino)pentanimidamide
CID 77030734
N'-hydroxy-3-(5-methylhexan-2-ylamino)propanimidamide
CID 77029951
N'-hydroxy-5-(pentan-3-ylamino)pentanimidamide
CID 77026159
5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide
CID 104921688

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide?
The IUPAC name of N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide (CID 104865883) is N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide.
What is the SMILES notation for N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide?
The canonical SMILES for N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide is CC(CS(C)=O)NCCCC(N)=NO.
What is the InChIKey of N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide?
The InChIKey is HUTPNNKPGPVRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2S/c1-7(6-14(2)13)10-5-3-4-8(9)11-12/h7,10,12H,3-6H2,1-2H3,(H2,9,11).
What are the key properties of N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide?
N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide has a molecular weight of 221.33 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(1-methylsulfinylpropan-2-ylamino)butanimidamide is sourced from PubChem (CID 104865883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).