3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide

C10H20N2O2S3 — CID 116509287

IUPAC3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
SMILESCCS(=O)(=O)C1CSCCN1C(=S)NC(C)C
InChIInChI=1S/C10H20N2O2S3/c1-4-17(13,14)9-7-16-6-5-12(9)10(15)11-8(2)3/h8-9H,4-7H2,1-3H3,(H,11,15)
InChIKeyFZZQDDANNTZYLO-UHFFFAOYSA-N
MW296.48 g/mol
LogP1.08
Rot. Bonds3

About 3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide

3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide (PubChem CID 116509287) has the molecular formula C10H20N2O2S3 and a molecular weight of 296.48 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
PubChem CID116509287
Molecular FormulaC10H20N2O2S3
Molecular Weight296.48 g/mol
Exact Mass296.07
IUPAC Name3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
SMILESCCS(=O)(=O)C1CSCCN1C(=S)NC(C)C
InChIInChI=1S/C10H20N2O2S3/c1-4-17(13,14)9-7-16-6-5-12(9)10(15)11-8(2)3/h8-9H,4-7H2,1-3H3,(H,11,15)
InChIKeyFZZQDDANNTZYLO-UHFFFAOYSA-N
XLogP1.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 51.08
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

3-ethylsulfonyl-N-(1-methoxypropan-2-yl)thiomorpholine-4-carbothioamide
CID 116509285
3-ethylsulfonyl-N-(2-methoxyethyl)thiomorpholine-4-carbothioamide
CID 116509286
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide
CID 116509280
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 66378127
(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
CID 66376225
(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
CID 66377946
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide
CID 80590660
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-propan-2-ylthiomorpholine-4-carbothioamide?
The IUPAC name of 3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide (CID 116509287) is 3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide.
What is the SMILES notation for 3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide?
The canonical SMILES for 3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide is CCS(=O)(=O)C1CSCCN1C(=S)NC(C)C.
What is the InChIKey of 3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide?
The InChIKey is FZZQDDANNTZYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S3/c1-4-17(13,14)9-7-16-6-5-12(9)10(15)11-8(2)3/h8-9H,4-7H2,1-3H3,(H,11,15).
What are the key properties of 3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide?
3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide has a molecular weight of 296.48 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide is sourced from PubChem (CID 116509287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).