2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H25IN6S — CID 109486115

IUPAC2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCc2ccnc(-n3cccn3)c2)CCS1.I
InChIInChI=1S/C17H24N6S.HI/c1-3-15-13-22(9-10-24-15)17(18-2)20-12-14-5-7-19-16(11-14)23-8-4-6-21-23;/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,18,20);1H
InChIKeyYPGXKRPRMKLFQG-UHFFFAOYSA-N
MW472.40 g/mol
LogP2.79
Rot. Bonds4

About 2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486115) has the molecular formula C17H25IN6S and a molecular weight of 472.40 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486115
Molecular FormulaC17H25IN6S
Molecular Weight472.40 g/mol
Exact Mass472.09
IUPAC Name2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCc2ccnc(-n3cccn3)c2)CCS1.I
InChIInChI=1S/C17H24N6S.HI/c1-3-15-13-22(9-10-24-15)17(18-2)20-12-14-5-7-19-16(11-14)23-8-4-6-21-23;/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,18,20);1H
InChIKeyYPGXKRPRMKLFQG-UHFFFAOYSA-N
XLogP2.79
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.79
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N',3,5-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111153533
N',2,2-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 109488881
methyl 1-[N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254617
2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486040
2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486484
N'-methyl-4-phenyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 110960657
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
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
4-(2-hydroxyphenyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111184848
N',2,2,3,3-pentamethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109453411
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109484898

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109486115) is 2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N\C)NCc2ccnc(-n3cccn3)c2)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is YPGXKRPRMKLFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6S.HI/c1-3-15-13-22(9-10-24-15)17(18-2)20-12-14-5-7-19-16(11-14)23-8-4-6-21-23;/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,18,20);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 472.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).