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

C8H19N3O2S — CID 106161765

IUPACN'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide
SMILESCSC(CO)C(C)NCCC(N)=NO
InChIInChI=1S/C8H19N3O2S/c1-6(7(5-12)14-2)10-4-3-8(9)11-13/h6-7,10,12-13H,3-5H2,1-2H3,(H2,9,11)
InChIKeyLQUXIQIIXKVETE-UHFFFAOYSA-N
MW221.33 g/mol
LogP-0.18
Rot. Bonds7

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

N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide (PubChem CID 106161765) has the molecular formula C8H19N3O2S and a molecular weight of 221.33 g/mol. Its IUPAC name is N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide
PubChem CID106161765
Molecular FormulaC8H19N3O2S
Molecular Weight221.33 g/mol
Exact Mass221.12
IUPAC NameN'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide
SMILESCSC(CO)C(C)NCCC(N)=NO
InChIInChI=1S/C8H19N3O2S/c1-6(7(5-12)14-2)10-4-3-8(9)11-13/h6-7,10,12-13H,3-5H2,1-2H3,(H2,9,11)
InChIKeyLQUXIQIIXKVETE-UHFFFAOYSA-N
XLogP-0.18
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 5-0.18
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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Related Compounds

N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]butanimidamide
CID 106161775
3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol
CID 106160735
N-ethyl-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106160739
3-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160798
N'-hydroxy-3-(5-methylhexan-2-ylamino)propanimidamide
CID 77029951
2-amino-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106162327
N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide
CID 106161790
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(propan-2-ylamino)propanamide
CID 106161447
3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol
CID 106160608
4-(3-ethylpentan-2-ylamino)-N'-hydroxybutanimidamide
CID 77027423
3-(1-cyclopropylpropan-2-ylamino)-N'-hydroxypropanimidamide
CID 77028692
3-(2-bromoprop-2-enylamino)-2-methylsulfanylbutan-1-ol
CID 106160834

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide (CID 106161765) is N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide is CSC(CO)C(C)NCCC(N)=NO.
What is the InChIKey of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide?
The InChIKey is LQUXIQIIXKVETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2S/c1-6(7(5-12)14-2)10-4-3-8(9)11-13/h6-7,10,12-13H,3-5H2,1-2H3,(H2,9,11).
What are the key properties of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide?
N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide has a molecular weight of 221.33 g/mol, XLogP of -0.18, 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]propanimidamide is sourced from PubChem (CID 106161765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).