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

C7H17N3O2S — CID 106247929

IUPACN'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide
SMILESCSCC(C)(O)CNCC(N)=NO
InChIInChI=1S/C7H17N3O2S/c1-7(11,5-13-2)4-9-3-6(8)10-12/h9,11-12H,3-5H2,1-2H3,(H2,8,10)
InChIKeyVLZVDUQRKADPQG-UHFFFAOYSA-N
MW207.30 g/mol
LogP-0.56
Rot. Bonds6

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

N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide (PubChem CID 106247929) has the molecular formula C7H17N3O2S and a molecular weight of 207.30 g/mol. Its IUPAC name is N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide
PubChem CID106247929
Molecular FormulaC7H17N3O2S
Molecular Weight207.30 g/mol
Exact Mass207.10
IUPAC NameN'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide
SMILESCSCC(C)(O)CNCC(N)=NO
InChIInChI=1S/C7H17N3O2S/c1-7(11,5-13-2)4-9-3-6(8)10-12/h9,11-12H,3-5H2,1-2H3,(H2,8,10)
InChIKeyVLZVDUQRKADPQG-UHFFFAOYSA-N
XLogP-0.56
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 5-0.56
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-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide (CID 106247929) is N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide is CSCC(C)(O)CNCC(N)=NO.
What is the InChIKey of N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide?
The InChIKey is VLZVDUQRKADPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O2S/c1-7(11,5-13-2)4-9-3-6(8)10-12/h9,11-12H,3-5H2,1-2H3,(H2,8,10).
What are the key properties of N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide?
N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide has a molecular weight of 207.30 g/mol, XLogP of -0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethanimidamide is sourced from PubChem (CID 106247929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).