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

C10H19N3O2S — CID 81452948

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide
SMILESCC(CC(N)=NO)NC(=O)C1(C)CCCS1
InChIInChI=1S/C10H19N3O2S/c1-7(6-8(11)13-15)12-9(14)10(2)4-3-5-16-10/h7,15H,3-6H2,1-2H3,(H2,11,13)(H,12,14)
InChIKeyYIKHVTLGOJIPIW-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.91
Rot. Bonds4

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

N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide (PubChem CID 81452948) 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)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide
PubChem CID81452948
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide
SMILESCC(CC(N)=NO)NC(=O)C1(C)CCCS1
InChIInChI=1S/C10H19N3O2S/c1-7(6-8(11)13-15)12-9(14)10(2)4-3-5-16-10/h7,15H,3-6H2,1-2H3,(H2,11,13)(H,12,14)
InChIKeyYIKHVTLGOJIPIW-UHFFFAOYSA-N
XLogP0.91
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.91
H-Bond Donors ≤ 53
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)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide (CID 81452948) is N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide is CC(CC(N)=NO)NC(=O)C1(C)CCCS1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide?
The InChIKey is YIKHVTLGOJIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-7(6-8(11)13-15)12-9(14)10(2)4-3-5-16-10/h7,15H,3-6H2,1-2H3,(H2,11,13)(H,12,14).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide has a molecular weight of 245.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81452948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).