N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide

C16H27N5O2S2 — CID 109489805

IUPACN-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccnc1)N1CCSC(C)(C)C1
InChIInChI=1S/C16H27N5O2S2/c1-4-18-15(21-10-11-24-16(2,3)13-21)19-8-9-20-25(22,23)14-6-5-7-17-12-14/h5-7,12,20H,4,8-11,13H2,1-3H3,(H,18,19)
InChIKeyJOGZWHUMUQHGHX-UHFFFAOYSA-N
MW385.56 g/mol
LogP1.15
Rot. Bonds6

About N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide

N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide (PubChem CID 109489805) has the molecular formula C16H27N5O2S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
PubChem CID109489805
Molecular FormulaC16H27N5O2S2
Molecular Weight385.56 g/mol
Exact Mass385.16
IUPAC NameN-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccnc1)N1CCSC(C)(C)C1
InChIInChI=1S/C16H27N5O2S2/c1-4-18-15(21-10-11-24-16(2,3)13-21)19-8-9-20-25(22,23)14-6-5-7-17-12-14/h5-7,12,20H,4,8-11,13H2,1-3H3,(H,18,19)
InChIKeyJOGZWHUMUQHGHX-UHFFFAOYSA-N
XLogP1.15
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,2-diethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109487050
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488625
N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109489185
N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489184
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N'-[2-(benzenesulfonamido)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485044
N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489884
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488350
1-ethyl-3-prop-2-enyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide
CID 136924135
2-ethyl-N'-methyl-N-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109486106
N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488723

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide (CID 109489805) is N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CCNS(=O)(=O)c1cccnc1)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide?
The InChIKey is JOGZWHUMUQHGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S2/c1-4-18-15(21-10-11-24-16(2,3)13-21)19-8-9-20-25(22,23)14-6-5-7-17-12-14/h5-7,12,20H,4,8-11,13H2,1-3H3,(H,18,19).
What are the key properties of N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide?
N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide has a molecular weight of 385.56 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).