N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide

C9H21N3O2S — CID 106161784

IUPACN'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide
SMILESCSC(CO)C(C)NCC(C)C(N)=NO
InChIInChI=1S/C9H21N3O2S/c1-6(9(10)12-14)4-11-7(2)8(5-13)15-3/h6-8,11,13-14H,4-5H2,1-3H3,(H2,10,12)
InChIKeyOXVVTKWCWWVBPK-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.07
Rot. Bonds7

About N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide

N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide (PubChem CID 106161784) has the molecular formula C9H21N3O2S and a molecular weight of 235.35 g/mol. Its IUPAC name is N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide
PubChem CID106161784
Molecular FormulaC9H21N3O2S
Molecular Weight235.35 g/mol
Exact Mass235.14
IUPAC NameN'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide
SMILESCSC(CO)C(C)NCC(C)C(N)=NO
InChIInChI=1S/C9H21N3O2S/c1-6(9(10)12-14)4-11-7(2)8(5-13)15-3/h6-8,11,13-14H,4-5H2,1-3H3,(H2,10,12)
InChIKeyOXVVTKWCWWVBPK-UHFFFAOYSA-N
XLogP0.07
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide?
The IUPAC name of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide (CID 106161784) is N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide is CSC(CO)C(C)NCC(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide?
The InChIKey is OXVVTKWCWWVBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2S/c1-6(9(10)12-14)4-11-7(2)8(5-13)15-3/h6-8,11,13-14H,4-5H2,1-3H3,(H2,10,12).
What are the key properties of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide?
N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide has a molecular weight of 235.35 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpropanimidamide is sourced from PubChem (CID 106161784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).