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

C10H23N3O2S — CID 106247926

IUPACN'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide
SMILESCCC(CC(N)=NO)NCC(C)(O)CSC
InChIInChI=1S/C10H23N3O2S/c1-4-8(5-9(11)13-15)12-6-10(2,14)7-16-3/h8,12,14-15H,4-7H2,1-3H3,(H2,11,13)
InChIKeyLROBCFAAWFLSEJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.61
Rot. Bonds8

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

N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide (PubChem CID 106247926) has the molecular formula C10H23N3O2S and a molecular weight of 249.38 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide
PubChem CID106247926
Molecular FormulaC10H23N3O2S
Molecular Weight249.38 g/mol
Exact Mass249.15
IUPAC NameN'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide
SMILESCCC(CC(N)=NO)NCC(C)(O)CSC
InChIInChI=1S/C10H23N3O2S/c1-4-8(5-9(11)13-15)12-6-10(2,14)7-16-3/h8,12,14-15H,4-7H2,1-3H3,(H2,11,13)
InChIKeyLROBCFAAWFLSEJ-UHFFFAOYSA-N
XLogP0.61
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.61
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-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide?
The IUPAC name of N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide (CID 106247926) is N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide is CCC(CC(N)=NO)NCC(C)(O)CSC.
What is the InChIKey of N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide?
The InChIKey is LROBCFAAWFLSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2S/c1-4-8(5-9(11)13-15)12-6-10(2,14)7-16-3/h8,12,14-15H,4-7H2,1-3H3,(H2,11,13).
What are the key properties of N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide?
N'-hydroxy-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pentanimidamide has a molecular weight of 249.38 g/mol, XLogP of 0.61, 8 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]pentanimidamide is sourced from PubChem (CID 106247926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).