N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H25IN4OS — CID 111080490

IUPACN'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(N2CCCCC2=O)cc1)N1CCSCC1
InChIInChI=1S/C17H24N4OS.HI/c18-17(20-9-11-23-12-10-20)19-13-14-4-6-15(7-5-14)21-8-2-1-3-16(21)22;/h4-7H,1-3,8-13H2,(H2,18,19);1H
InChIKeyCAMZBXRLTIOYLS-UHFFFAOYSA-N
MW460.39 g/mol
LogP2.68
Rot. Bonds3

About N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111080490) has the molecular formula C17H25IN4OS and a molecular weight of 460.39 g/mol. Its IUPAC name is N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111080490
Molecular FormulaC17H25IN4OS
Molecular Weight460.39 g/mol
Exact Mass460.08
IUPAC NameN'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(N2CCCCC2=O)cc1)N1CCSCC1
InChIInChI=1S/C17H24N4OS.HI/c18-17(20-9-11-23-12-10-20)19-13-14-4-6-15(7-5-14)21-8-2-1-3-16(21)22;/h4-7H,1-3,8-13H2,(H2,18,19);1H
InChIKeyCAMZBXRLTIOYLS-UHFFFAOYSA-N
XLogP2.68
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.68
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111036569
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110893074
tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111036551
N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111063137
N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111066755
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036513
N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110029125
N-ethyl-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955181
1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080445
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111052563
1-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067285

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111080490) is N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccc(N2CCCCC2=O)cc1)N1CCSCC1.
What is the InChIKey of N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is CAMZBXRLTIOYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.HI/c18-17(20-9-11-23-12-10-20)19-13-14-4-6-15(7-5-14)21-8-2-1-3-16(21)22;/h4-7H,1-3,8-13H2,(H2,18,19);1H.
What are the key properties of N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 460.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111080490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).