N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C22H31IN4OS — CID 109485829

IUPACN,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)N1CCSC(CC)C1.I
InChIInChI=1S/C22H30N4OS.HI/c1-3-20-17-26(13-14-28-20)22(23-4-2)24-15-18-8-10-19(11-9-18)16-25-12-6-5-7-21(25)27;/h5-12,20H,3-4,13-17H2,1-2H3,(H,23,24);1H
InChIKeyDRRQOEKCPRKRRD-UHFFFAOYSA-N
MW526.49 g/mol
LogP3.81
Rot. Bonds6

About N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485829) has the molecular formula C22H31IN4OS and a molecular weight of 526.49 g/mol. Its IUPAC name is N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485829
Molecular FormulaC22H31IN4OS
Molecular Weight526.49 g/mol
Exact Mass526.13
IUPAC NameN,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)N1CCSC(CC)C1.I
InChIInChI=1S/C22H30N4OS.HI/c1-3-20-17-26(13-14-28-20)22(23-4-2)24-15-18-8-10-19(11-9-18)16-25-12-6-5-7-21(25)27;/h5-12,20H,3-4,13-17H2,1-2H3,(H,23,24);1H
InChIKeyDRRQOEKCPRKRRD-UHFFFAOYSA-N
XLogP3.81
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486056
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723813
N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486259
N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 109486289
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484608
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426987
N,2-diethyl-N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109484666
N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487237
N,2-diethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487128

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109485829) is N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)N1CCSC(CC)C1.I.
What is the InChIKey of N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is DRRQOEKCPRKRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS.HI/c1-3-20-17-26(13-14-28-20)22(23-4-2)24-15-18-8-10-19(11-9-18)16-25-12-6-5-7-21(25)27;/h5-12,20H,3-4,13-17H2,1-2H3,(H,23,24);1H.
What are the key properties of N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).