3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide

C10H20N2O3S3 — CID 116509286

IUPAC3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide
SMILESCCS(=O)(=O)C1CSCCN1C(=S)NCCOC
InChIInChI=1S/C10H20N2O3S3/c1-3-18(13,14)9-8-17-7-5-12(9)10(16)11-4-6-15-2/h9H,3-8H2,1-2H3,(H,11,16)
InChIKeyHDFJLWPLKRPDID-UHFFFAOYSA-N
MW312.48 g/mol
LogP0.32
Rot. Bonds5

About 3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide

3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide (PubChem CID 116509286) has the molecular formula C10H20N2O3S3 and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide
PubChem CID116509286
Molecular FormulaC10H20N2O3S3
Molecular Weight312.48 g/mol
Exact Mass312.06
IUPAC Name3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide
SMILESCCS(=O)(=O)C1CSCCN1C(=S)NCCOC
InChIInChI=1S/C10H20N2O3S3/c1-3-18(13,14)9-8-17-7-5-12(9)10(16)11-4-6-15-2/h9H,3-8H2,1-2H3,(H,11,16)
InChIKeyHDFJLWPLKRPDID-UHFFFAOYSA-N
XLogP0.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide
CID 116509285
3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
CID 116509287
N-(3-methoxypropyl)-3-methylthiomorpholine-4-carbothioamide
CID 115641143
2-hydroxyethyl 3-ethylsulfonylthiomorpholine-4-carboxylate
CID 79348567
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 66378127
N-[2-(3-ethylsulfonylthiomorpholin-4-yl)ethyl]-3-methoxypropan-1-amine
CID 66375608
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide
CID 115587666
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
2-(tert-butylamino)-1-(3-ethylsulfonylthiomorpholin-4-yl)ethanone
CID 79256888
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide?
The IUPAC name of 3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide (CID 116509286) is 3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide.
What is the SMILES notation for 3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide?
The canonical SMILES for 3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide is CCS(=O)(=O)C1CSCCN1C(=S)NCCOC.
What is the InChIKey of 3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide?
The InChIKey is HDFJLWPLKRPDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S3/c1-3-18(13,14)9-8-17-7-5-12(9)10(16)11-4-6-15-2/h9H,3-8H2,1-2H3,(H,11,16).
What are the key properties of 3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide?
3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide has a molecular weight of 312.48 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide is sourced from PubChem (CID 116509286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).