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

C13H25N3O3S2 — CID 61122279

IUPAC4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)N2CCOCC2)(C(N)=S)CC1
InChIInChI=1S/C13H25N3O3S2/c1-2-11-3-5-13(6-4-11,12(14)20)15-21(17,18)16-7-9-19-10-8-16/h11,15H,2-10H2,1H3,(H2,14,20)
InChIKeyWOBPHAQQPIPRKE-UHFFFAOYSA-N
MW335.50 g/mol
LogP0.78
Rot. Bonds5

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

4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 61122279) has the molecular formula C13H25N3O3S2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID61122279
Molecular FormulaC13H25N3O3S2
Molecular Weight335.50 g/mol
Exact Mass335.13
IUPAC Name4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)N2CCOCC2)(C(N)=S)CC1
InChIInChI=1S/C13H25N3O3S2/c1-2-11-3-5-13(6-4-11,12(14)20)15-21(17,18)16-7-9-19-10-8-16/h11,15H,2-10H2,1H3,(H2,14,20)
InChIKeyWOBPHAQQPIPRKE-UHFFFAOYSA-N
XLogP0.78
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 50.78
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-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide (CID 61122279) is 4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide is CCC1CCC(NS(=O)(=O)N2CCOCC2)(C(N)=S)CC1.
What is the InChIKey of 4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is WOBPHAQQPIPRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S2/c1-2-11-3-5-13(6-4-11,12(14)20)15-21(17,18)16-7-9-19-10-8-16/h11,15H,2-10H2,1H3,(H2,14,20).
What are the key properties of 4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide?
4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 335.50 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(morpholin-4-ylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 61122279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).