3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide

C13H19N3O2S2 — CID 66375827

IUPAC3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide
SMILESCCS(=O)(=O)C1CSCCN1/C(N)=N/c1ccccc1
InChIInChI=1S/C13H19N3O2S2/c1-2-20(17,18)12-10-19-9-8-16(12)13(14)15-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H2,14,15)
InChIKeyBZQUMCLZJBANTE-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.44
Rot. Bonds3

About 3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide

3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide (PubChem CID 66375827) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide
PubChem CID66375827
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide
SMILESCCS(=O)(=O)C1CSCCN1/C(N)=N/c1ccccc1
InChIInChI=1S/C13H19N3O2S2/c1-2-20(17,18)12-10-19-9-8-16(12)13(14)15-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H2,14,15)
InChIKeyBZQUMCLZJBANTE-UHFFFAOYSA-N
XLogP1.44
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-anilino-1-(3-ethylsulfonylthiomorpholin-4-yl)ethanone
CID 66378129
3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide
CID 116509280
(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107689435
5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 66377198
(3-ethylsulfonylthiomorpholin-4-yl)-thiophen-2-ylmethanone
CID 66375654
2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66377379
1-(3-ethylsulfonylthiomorpholin-4-yl)-1-phenylpropan-2-amine
CID 66382331
(3-ethylsulfonylthiomorpholin-4-yl)-(3-hydroxyphenyl)methanone
CID 66376989
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
2-(3-ethylsulfonylthiomorpholin-4-yl)aniline
CID 66383708
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-phenylpropan-2-one
CID 66378285
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide?
The IUPAC name of 3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide (CID 66375827) is 3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide.
What is the SMILES notation for 3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide?
The canonical SMILES for 3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide is CCS(=O)(=O)C1CSCCN1/C(N)=N/c1ccccc1.
What is the InChIKey of 3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide?
The InChIKey is BZQUMCLZJBANTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-2-20(17,18)12-10-19-9-8-16(12)13(14)15-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H2,14,15).
What are the key properties of 3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide?
3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide has a molecular weight of 313.45 g/mol, XLogP of 1.44, 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-carboximidamide is sourced from PubChem (CID 66375827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).