2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide

C13H24N2O3S2 — CID 62047722

IUPAC2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide
SMILESNC(=S)C(NS(=O)(=O)C1CCOCC1)C1CCCCC1
InChIInChI=1S/C13H24N2O3S2/c14-13(19)12(10-4-2-1-3-5-10)15-20(16,17)11-6-8-18-9-7-11/h10-12,15H,1-9H2,(H2,14,19)
InChIKeyWVRAYJJRUUMMOV-UHFFFAOYSA-N
MW320.48 g/mol
LogP1.32
Rot. Bonds5

About 2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide

2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide (PubChem CID 62047722) has the molecular formula C13H24N2O3S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide.

Molecular Properties

Compound Name2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide
PubChem CID62047722
Molecular FormulaC13H24N2O3S2
Molecular Weight320.48 g/mol
Exact Mass320.12
IUPAC Name2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide
SMILESNC(=S)C(NS(=O)(=O)C1CCOCC1)C1CCCCC1
InChIInChI=1S/C13H24N2O3S2/c14-13(19)12(10-4-2-1-3-5-10)15-20(16,17)11-6-8-18-9-7-11/h10-12,15H,1-9H2,(H2,14,19)
InChIKeyWVRAYJJRUUMMOV-UHFFFAOYSA-N
XLogP1.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide?
The IUPAC name of 2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide (CID 62047722) is 2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide.
What is the SMILES notation for 2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide?
The canonical SMILES for 2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide is NC(=S)C(NS(=O)(=O)C1CCOCC1)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide?
The InChIKey is WVRAYJJRUUMMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S2/c14-13(19)12(10-4-2-1-3-5-10)15-20(16,17)11-6-8-18-9-7-11/h10-12,15H,1-9H2,(H2,14,19).
What are the key properties of 2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide?
2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide has a molecular weight of 320.48 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(oxan-4-ylsulfonylamino)ethanethioamide is sourced from PubChem (CID 62047722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).