5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide

C13H24N2O2S — CID 59159411

IUPAC5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide
SMILESCCC(C)C1NC(C(=O)NC(C)(C)C)CSC1=O
InChIInChI=1S/C13H24N2O2S/c1-6-8(2)10-12(17)18-7-9(14-10)11(16)15-13(3,4)5/h8-10,14H,6-7H2,1-5H3,(H,15,16)
InChIKeyIXBNIVZVWHEMKQ-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.55
Rot. Bonds3

About 5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide

5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide (PubChem CID 59159411) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide
PubChem CID59159411
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide
SMILESCCC(C)C1NC(C(=O)NC(C)(C)C)CSC1=O
InChIInChI=1S/C13H24N2O2S/c1-6-8(2)10-12(17)18-7-9(14-10)11(16)15-13(3,4)5/h8-10,14H,6-7H2,1-5H3,(H,15,16)
InChIKeyIXBNIVZVWHEMKQ-UHFFFAOYSA-N
XLogP1.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide?
The IUPAC name of 5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide (CID 59159411) is 5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for 5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide?
The canonical SMILES for 5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide is CCC(C)C1NC(C(=O)NC(C)(C)C)CSC1=O.
What is the InChIKey of 5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide?
The InChIKey is IXBNIVZVWHEMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-6-8(2)10-12(17)18-7-9(14-10)11(16)15-13(3,4)5/h8-10,14H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide?
5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide has a molecular weight of 272.41 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-N-tert-butyl-6-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 59159411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).