N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide

C16H28N6S — CID 109486312

IUPACN,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1nnc2n1CCCC2)N1CCSC(CC)C1
InChIInChI=1S/C16H28N6S/c1-3-13-12-21(9-10-23-13)16(17-4-2)18-11-15-20-19-14-7-5-6-8-22(14)15/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyMJCIEGITGJNDCT-UHFFFAOYSA-N
MW336.51 g/mol
LogP1.91
Rot. Bonds4

About N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide

N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide (PubChem CID 109486312) has the molecular formula C16H28N6S and a molecular weight of 336.51 g/mol. Its IUPAC name is N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
PubChem CID109486312
Molecular FormulaC16H28N6S
Molecular Weight336.51 g/mol
Exact Mass336.21
IUPAC NameN,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1nnc2n1CCCC2)N1CCSC(CC)C1
InChIInChI=1S/C16H28N6S/c1-3-13-12-21(9-10-23-13)16(17-4-2)18-11-15-20-19-14-7-5-6-8-22(14)15/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyMJCIEGITGJNDCT-UHFFFAOYSA-N
XLogP1.91
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3,5-dimethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111154269
(3R)-N-ethyl-3-hydroxy-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550461
2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485701
N-ethyl-3-pentan-3-yl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743876
N-ethyl-3-(methoxymethyl)-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111736471
N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111724177
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743709
4-ethoxy-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958932
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111745684
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734174
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide?
The IUPAC name of N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide (CID 109486312) is N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide is CCN/C(=N\Cc1nnc2n1CCCC2)N1CCSC(CC)C1.
What is the InChIKey of N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide?
The InChIKey is MJCIEGITGJNDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6S/c1-3-13-12-21(9-10-23-13)16(17-4-2)18-11-15-20-19-14-7-5-6-8-22(14)15/h13H,3-12H2,1-2H3,(H,17,18).
What are the key properties of N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide?
N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide has a molecular weight of 336.51 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).