N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide

C11H21N3O2S — CID 77021707

IUPACN-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide
SMILESCC(C)N(CCC(N)=NO)C(=O)C1CCCS1
InChIInChI=1S/C11H21N3O2S/c1-8(2)14(6-5-10(12)13-16)11(15)9-4-3-7-17-9/h8-9,16H,3-7H2,1-2H3,(H2,12,13)
InChIKeyPUQTXISHTFZERR-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.26
Rot. Bonds5

About N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide (PubChem CID 77021707) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide
PubChem CID77021707
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide
SMILESCC(C)N(CCC(N)=NO)C(=O)C1CCCS1
InChIInChI=1S/C11H21N3O2S/c1-8(2)14(6-5-10(12)13-16)11(15)9-4-3-7-17-9/h8-9,16H,3-7H2,1-2H3,(H2,12,13)
InChIKeyPUQTXISHTFZERR-UHFFFAOYSA-N
XLogP1.26
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.26
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-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide (CID 77021707) is N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide is CC(C)N(CCC(N)=NO)C(=O)C1CCCS1.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide?
The InChIKey is PUQTXISHTFZERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-8(2)14(6-5-10(12)13-16)11(15)9-4-3-7-17-9/h8-9,16H,3-7H2,1-2H3,(H2,12,13).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide has a molecular weight of 259.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylthiolane-2-carboxamide is sourced from PubChem (CID 77021707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).