1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide

C12H20N2O3S3 — CID 80590660

IUPAC1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C12H20N2O3S3/c1-2-20(16,17)9-8-19-7-6-14(9)11(15)12(10(13)18)4-3-5-12/h9H,2-8H2,1H3,(H2,13,18)
InChIKeyNZVMUWUCLZEEBZ-UHFFFAOYSA-N
MW336.50 g/mol
LogP0.78
Rot. Bonds4

About 1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide

1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide (PubChem CID 80590660) has the molecular formula C12H20N2O3S3 and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide
PubChem CID80590660
Molecular FormulaC12H20N2O3S3
Molecular Weight336.50 g/mol
Exact Mass336.06
IUPAC Name1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C12H20N2O3S3/c1-2-20(16,17)9-8-19-7-6-14(9)11(15)12(10(13)18)4-3-5-12/h9H,2-8H2,1H3,(H2,13,18)
InChIKeyNZVMUWUCLZEEBZ-UHFFFAOYSA-N
XLogP0.78
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide?
The IUPAC name of 1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide (CID 80590660) is 1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide is CCS(=O)(=O)C1CSCCN1C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide?
The InChIKey is NZVMUWUCLZEEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S3/c1-2-20(16,17)9-8-19-7-6-14(9)11(15)12(10(13)18)4-3-5-12/h9H,2-8H2,1H3,(H2,13,18).
What are the key properties of 1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide?
1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide has a molecular weight of 336.50 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 80590660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).