3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide

C13H18N2O2S3 — CID 116509280

IUPAC3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide
SMILESCCS(=O)(=O)C1CSCCN1C(=S)Nc1ccccc1
InChIInChI=1S/C13H18N2O2S3/c1-2-20(16,17)12-10-19-9-8-15(12)13(18)14-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,14,18)
InChIKeyLENJITGZBCTSPB-UHFFFAOYSA-N
MW330.50 g/mol
LogP2.19
Rot. Bonds3

About 3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide

3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide (PubChem CID 116509280) has the molecular formula C13H18N2O2S3 and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide
PubChem CID116509280
Molecular FormulaC13H18N2O2S3
Molecular Weight330.50 g/mol
Exact Mass330.05
IUPAC Name3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide
SMILESCCS(=O)(=O)C1CSCCN1C(=S)Nc1ccccc1
InChIInChI=1S/C13H18N2O2S3/c1-2-20(16,17)12-10-19-9-8-15(12)13(18)14-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,14,18)
InChIKeyLENJITGZBCTSPB-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-1-(3-ethylsulfonylthiomorpholin-4-yl)ethanone
CID 66378129
3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
CID 116509287
3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide
CID 66375827
(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107689435
5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 66377198
3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide
CID 116509285
(3-ethylsulfonylthiomorpholin-4-yl)-thiophen-2-ylmethanone
CID 66375654
2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66377379
(3-ethylsulfonylthiomorpholin-4-yl)-(3-hydroxyphenyl)methanone
CID 66376989
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-phenylpropan-2-one
CID 66378285
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide?
The IUPAC name of 3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide (CID 116509280) is 3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide.
What is the SMILES notation for 3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide?
The canonical SMILES for 3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide is CCS(=O)(=O)C1CSCCN1C(=S)Nc1ccccc1.
What is the InChIKey of 3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide?
The InChIKey is LENJITGZBCTSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S3/c1-2-20(16,17)12-10-19-9-8-15(12)13(18)14-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,14,18).
What are the key properties of 3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide?
3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide has a molecular weight of 330.50 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide is sourced from PubChem (CID 116509280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).