N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide

C10H19N3O2S — CID 81452778

IUPACN-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide
SMILESCCN(CC(N)=NO)C(=O)C1(C)CCCS1
InChIInChI=1S/C10H19N3O2S/c1-3-13(7-8(11)12-15)9(14)10(2)5-4-6-16-10/h15H,3-7H2,1-2H3,(H2,11,12)
InChIKeyGPQBMJRFLFQOPQ-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.87
Rot. Bonds4

About N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide

N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide (PubChem CID 81452778) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide
PubChem CID81452778
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide
SMILESCCN(CC(N)=NO)C(=O)C1(C)CCCS1
InChIInChI=1S/C10H19N3O2S/c1-3-13(7-8(11)12-15)9(14)10(2)5-4-6-16-10/h15H,3-7H2,1-2H3,(H2,11,12)
InChIKeyGPQBMJRFLFQOPQ-UHFFFAOYSA-N
XLogP0.87
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide (CID 81452778) is N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide is CCN(CC(N)=NO)C(=O)C1(C)CCCS1.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide?
The InChIKey is GPQBMJRFLFQOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-3-13(7-8(11)12-15)9(14)10(2)5-4-6-16-10/h15H,3-7H2,1-2H3,(H2,11,12).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide?
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide has a molecular weight of 245.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81452778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).