2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide

C17H24N6S — CID 109486040

IUPAC2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCc2cccc(-c3ncn[nH]3)c2)CCS1
InChIInChI=1S/C17H24N6S/c1-3-15-11-23(7-8-24-15)17(18-2)19-10-13-5-4-6-14(9-13)16-20-12-21-22-16/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,18,19)(H,20,21,22)
InChIKeyMMRMFJAYSSGNNF-UHFFFAOYSA-N
MW344.49 g/mol
LogP2.37
Rot. Bonds4

About 2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide

2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109486040) has the molecular formula C17H24N6S and a molecular weight of 344.49 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109486040
Molecular FormulaC17H24N6S
Molecular Weight344.49 g/mol
Exact Mass344.18
IUPAC Name2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCc2cccc(-c3ncn[nH]3)c2)CCS1
InChIInChI=1S/C17H24N6S/c1-3-15-11-23(7-8-24-15)17(18-2)19-10-13-5-4-6-14(9-13)16-20-12-21-22-16/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,18,19)(H,20,21,22)
InChIKeyMMRMFJAYSSGNNF-UHFFFAOYSA-N
XLogP2.37
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109484898
4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 109415152
2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486115
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137
2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486412
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427358
N-[[4-(ethoxymethyl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485784
2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486484
2-ethyl-N'-methyl-N-(quinolin-8-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109484767
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487275
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486185

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide (CID 109486040) is 2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide is CCC1CN(/C(=N\C)NCc2cccc(-c3ncn[nH]3)c2)CCS1.
What is the InChIKey of 2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is MMRMFJAYSSGNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6S/c1-3-15-11-23(7-8-24-15)17(18-2)19-10-13-5-4-6-14(9-13)16-20-12-21-22-16/h4-6,9,12,15H,3,7-8,10-11H2,1-2H3,(H,18,19)(H,20,21,22).
What are the key properties of 2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide?
2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 344.49 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).