N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide

C8H15N3O4S — CID 104521751

IUPACN-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
SMILESNC(CNC(=O)C1CCCCS1(=O)=O)=NO
InChIInChI=1S/C8H15N3O4S/c9-7(11-13)5-10-8(12)6-3-1-2-4-16(6,14)15/h6,13H,1-5H2,(H2,9,11)(H,10,12)
InChIKeyZIIMBPZSAVTQSC-UHFFFAOYSA-N
MW249.29 g/mol
LogP-1.18
Rot. Bonds3

About N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide

N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104521751) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104521751
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
SMILESNC(CNC(=O)C1CCCCS1(=O)=O)=NO
InChIInChI=1S/C8H15N3O4S/c9-7(11-13)5-10-8(12)6-3-1-2-4-16(6,14)15/h6,13H,1-5H2,(H2,9,11)(H,10,12)
InChIKeyZIIMBPZSAVTQSC-UHFFFAOYSA-N
XLogP-1.18
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
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'}

Analyze N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-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

Related Compounds

N-[(2-aminocyclopentyl)methyl]-1,1-dioxothiane-2-carboxamide
CID 104522509
N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide
CID 104521816
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 104520487
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxo-N-propylthiane-2-carboxamide
CID 104521777
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
CID 106843204
N-(2-amino-2-hydroxyiminoethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622537
N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide
CID 104921175
1,1-dioxo-N-(3-sulfamoylpropyl)thiane-2-carboxamide
CID 104521843
2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 104517767

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide (CID 104521751) is N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide is NC(CNC(=O)C1CCCCS1(=O)=O)=NO.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is ZIIMBPZSAVTQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4S/c9-7(11-13)5-10-8(12)6-3-1-2-4-16(6,14)15/h6,13H,1-5H2,(H2,9,11)(H,10,12).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide?
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 249.29 g/mol, XLogP of -1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104521751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).