N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide

C17H28N4S — CID 109489185

IUPACN-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCc1ccncc1C)N1CCSC(C)(C)C1
InChIInChI=1S/C17H28N4S/c1-5-19-16(21-10-11-22-17(3,4)13-21)20-9-7-15-6-8-18-12-14(15)2/h6,8,12H,5,7,9-11,13H2,1-4H3,(H,19,20)
InChIKeyPNQJMAAZAVYMMI-UHFFFAOYSA-N
MW320.51 g/mol
LogP2.73
Rot. Bonds4

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

N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide (PubChem CID 109489185) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
PubChem CID109489185
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC NameN-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCc1ccncc1C)N1CCSC(C)(C)C1
InChIInChI=1S/C17H28N4S/c1-5-19-16(21-10-11-22-17(3,4)13-21)20-9-7-15-6-8-18-12-14(15)2/h6,8,12H,5,7,9-11,13H2,1-4H3,(H,19,20)
InChIKeyPNQJMAAZAVYMMI-UHFFFAOYSA-N
XLogP2.73
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489184
N-ethyl-3,3-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]pyrrolidine-1-carboximidamide
CID 109405917
N-ethyl-4-methyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109401616
ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 109401320
N-ethyl-3-methyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]piperidine-1-carboximidamide
CID 109401209
N-ethyl-2,2-dimethyl-N'-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109489805
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488723
N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489884
N-ethyl-2,2-dimethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide
CID 109487525
N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 109402193

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide (CID 109489185) is N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CCc1ccncc1C)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide?
The InChIKey is PNQJMAAZAVYMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-5-19-16(21-10-11-22-17(3,4)13-21)20-9-7-15-6-8-18-12-14(15)2/h6,8,12H,5,7,9-11,13H2,1-4H3,(H,19,20).
What are the key properties of N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide?
N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide has a molecular weight of 320.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).