N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C15H21IN6S — CID 111052850

IUPACN'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCc1nccn1-c1ccc(C/N=C(\N)N2CCSCC2)cn1.I
InChIInChI=1S/C15H20N6S.HI/c1-12-17-4-5-21(12)14-3-2-13(10-18-14)11-19-15(16)20-6-8-22-9-7-20;/h2-5,10H,6-9,11H2,1H3,(H2,16,19);1H
InChIKeyYEQWWGLHFGZUKC-UHFFFAOYSA-N
MW444.35 g/mol
LogP2.06
Rot. Bonds3

About N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111052850) has the molecular formula C15H21IN6S and a molecular weight of 444.35 g/mol. Its IUPAC name is N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111052850
Molecular FormulaC15H21IN6S
Molecular Weight444.35 g/mol
Exact Mass444.06
IUPAC NameN'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCc1nccn1-c1ccc(C/N=C(\N)N2CCSCC2)cn1.I
InChIInChI=1S/C15H20N6S.HI/c1-12-17-4-5-21(12)14-3-2-13(10-18-14)11-19-15(16)20-6-8-22-9-7-20;/h2-5,10H,6-9,11H2,1H3,(H2,16,19);1H
InChIKeyYEQWWGLHFGZUKC-UHFFFAOYSA-N
XLogP2.06
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 52.06
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

4-methyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperidine-1-carboximidamide
CID 110919203
N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 111039606
N'-[(6-chloro-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111041968
1-cyclopentyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 119118549
2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-propylguanidine;hydroiodide
CID 111052804
N'-[[6-(diethylamino)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
CID 111048972
N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048899
2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine
CID 111052827
N'-[(6-propoxy-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 111804494
1-(1-methoxypropan-2-yl)-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111052869
N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920159
1-cyclopropyl-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110987854

Frequently Asked Questions

What is the IUPAC name of N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111052850) is N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is Cc1nccn1-c1ccc(C/N=C(\N)N2CCSCC2)cn1.I.
What is the InChIKey of N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is YEQWWGLHFGZUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6S.HI/c1-12-17-4-5-21(12)14-3-2-13(10-18-14)11-19-15(16)20-6-8-22-9-7-20;/h2-5,10H,6-9,11H2,1H3,(H2,16,19);1H.
What are the key properties of N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 444.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111052850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).