N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide

C8H19N3O2S — CID 106247903

IUPACN'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide
SMILESCSCC(C)(O)CNCCC(N)=NO
InChIInChI=1S/C8H19N3O2S/c1-8(12,6-14-2)5-10-4-3-7(9)11-13/h10,12-13H,3-6H2,1-2H3,(H2,9,11)
InChIKeyYBEHTZUTEWVMOX-UHFFFAOYSA-N
MW221.33 g/mol
LogP-0.17
Rot. Bonds7

About N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide

N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide (PubChem CID 106247903) has the molecular formula C8H19N3O2S and a molecular weight of 221.33 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide
PubChem CID106247903
Molecular FormulaC8H19N3O2S
Molecular Weight221.33 g/mol
Exact Mass221.12
IUPAC NameN'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide
SMILESCSCC(C)(O)CNCCC(N)=NO
InChIInChI=1S/C8H19N3O2S/c1-8(12,6-14-2)5-10-4-3-7(9)11-13/h10,12-13H,3-6H2,1-2H3,(H2,9,11)
InChIKeyYBEHTZUTEWVMOX-UHFFFAOYSA-N
XLogP-0.17
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 ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide (CID 106247903) is N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide is CSCC(C)(O)CNCCC(N)=NO.
What is the InChIKey of N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide?
The InChIKey is YBEHTZUTEWVMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2S/c1-8(12,6-14-2)5-10-4-3-7(9)11-13/h10,12-13H,3-6H2,1-2H3,(H2,9,11).
What are the key properties of N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide?
N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide has a molecular weight of 221.33 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanimidamide is sourced from PubChem (CID 106247903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).