N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide

C10H19N3O2S — CID 77021525

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide
SMILESCC(CC(N)=NO)N(C)C(=O)C1CCCS1
InChIInChI=1S/C10H19N3O2S/c1-7(6-9(11)12-15)13(2)10(14)8-4-3-5-16-8/h7-8,15H,3-6H2,1-2H3,(H2,11,12)
InChIKeyCODUUOLEQSYCQL-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.87
Rot. Bonds4

About N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide (PubChem CID 77021525) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide
PubChem CID77021525
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide
SMILESCC(CC(N)=NO)N(C)C(=O)C1CCCS1
InChIInChI=1S/C10H19N3O2S/c1-7(6-9(11)12-15)13(2)10(14)8-4-3-5-16-8/h7-8,15H,3-6H2,1-2H3,(H2,11,12)
InChIKeyCODUUOLEQSYCQL-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide (CID 77021525) is N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide is CC(CC(N)=NO)N(C)C(=O)C1CCCS1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide?
The InChIKey is CODUUOLEQSYCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-7(6-9(11)12-15)13(2)10(14)8-4-3-5-16-8/h7-8,15H,3-6H2,1-2H3,(H2,11,12).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-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-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide is sourced from PubChem (CID 77021525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).