3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide

C11H22N2O3S3 — CID 116509285

IUPAC3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide
SMILESCCS(=O)(=O)C1CSCCN1C(=S)NC(C)COC
InChIInChI=1S/C11H22N2O3S3/c1-4-19(14,15)10-8-18-6-5-13(10)11(17)12-9(2)7-16-3/h9-10H,4-8H2,1-3H3,(H,12,17)
InChIKeyZWAMESYSFWSCBI-UHFFFAOYSA-N
MW326.51 g/mol
LogP0.71
Rot. Bonds5

About 3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide

3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide (PubChem CID 116509285) has the molecular formula C11H22N2O3S3 and a molecular weight of 326.51 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide
PubChem CID116509285
Molecular FormulaC11H22N2O3S3
Molecular Weight326.51 g/mol
Exact Mass326.08
IUPAC Name3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide
SMILESCCS(=O)(=O)C1CSCCN1C(=S)NC(C)COC
InChIInChI=1S/C11H22N2O3S3/c1-4-19(14,15)10-8-18-6-5-13(10)11(17)12-9(2)7-16-3/h9-10H,4-8H2,1-3H3,(H,12,17)
InChIKeyZWAMESYSFWSCBI-UHFFFAOYSA-N
XLogP0.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
CID 116509287
3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide
CID 116509286
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 66378127
2-hydroxyethyl 3-ethylsulfonylthiomorpholine-4-carboxylate
CID 79348567
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
2-(3-ethylsulfonylthiomorpholin-4-yl)-3-methoxy-N-propylpropan-1-amine
CID 103226872
1-(3-ethylsulfonylthiomorpholin-4-yl)-N-methylpropan-2-amine
CID 66375830
3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid
CID 81081683
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
2-(tert-butylamino)-1-(3-ethylsulfonylthiomorpholin-4-yl)ethanone
CID 79256888

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide?
The IUPAC name of 3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide (CID 116509285) is 3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide.
What is the SMILES notation for 3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide?
The canonical SMILES for 3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide is CCS(=O)(=O)C1CSCCN1C(=S)NC(C)COC.
What is the InChIKey of 3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide?
The InChIKey is ZWAMESYSFWSCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S3/c1-4-19(14,15)10-8-18-6-5-13(10)11(17)12-9(2)7-16-3/h9-10H,4-8H2,1-3H3,(H,12,17).
What are the key properties of 3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide?
3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide has a molecular weight of 326.51 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide is sourced from PubChem (CID 116509285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).