4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide

C14H26N2O3S2 — CID 62047532

IUPAC4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)C2CCOCC2)(C(N)=S)CC1
InChIInChI=1S/C14H26N2O3S2/c1-2-11-3-7-14(8-4-11,13(15)20)16-21(17,18)12-5-9-19-10-6-12/h11-12,16H,2-10H2,1H3,(H2,15,20)
InChIKeyJSYQQSGOFVDVGO-UHFFFAOYSA-N
MW334.51 g/mol
LogP1.71
Rot. Bonds5

About 4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide

4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 62047532) has the molecular formula C14H26N2O3S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID62047532
Molecular FormulaC14H26N2O3S2
Molecular Weight334.51 g/mol
Exact Mass334.14
IUPAC Name4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)C2CCOCC2)(C(N)=S)CC1
InChIInChI=1S/C14H26N2O3S2/c1-2-11-3-7-14(8-4-11,13(15)20)16-21(17,18)12-5-9-19-10-6-12/h11-12,16H,2-10H2,1H3,(H2,15,20)
InChIKeyJSYQQSGOFVDVGO-UHFFFAOYSA-N
XLogP1.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 51.71
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 4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide (CID 62047532) is 4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide is CCC1CCC(NS(=O)(=O)C2CCOCC2)(C(N)=S)CC1.
What is the InChIKey of 4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is JSYQQSGOFVDVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S2/c1-2-11-3-7-14(8-4-11,13(15)20)16-21(17,18)12-5-9-19-10-6-12/h11-12,16H,2-10H2,1H3,(H2,15,20).
What are the key properties of 4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide?
4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 334.51 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(oxan-4-ylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 62047532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).