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

C20H35IN6S — CID 109486433

IUPACN,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)N1CCSC(CC)C1.I
InChIInChI=1S/C20H34N6S.HI/c1-4-18-16-26(12-13-27-18)20(21-5-2)23-15-17-6-7-22-19(14-17)25-10-8-24(3)9-11-25;/h6-7,14,18H,4-5,8-13,15-16H2,1-3H3,(H,21,23);1H
InChIKeyMLMLTEGOOIEDOB-UHFFFAOYSA-N
MW518.51 g/mol
LogP2.74
Rot. Bonds5

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

N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486433) has the molecular formula C20H35IN6S and a molecular weight of 518.51 g/mol. Its IUPAC name is N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486433
Molecular FormulaC20H35IN6S
Molecular Weight518.51 g/mol
Exact Mass518.17
IUPAC NameN,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)N1CCSC(CC)C1.I
InChIInChI=1S/C20H34N6S.HI/c1-4-18-16-26(12-13-27-18)20(21-5-2)23-15-17-6-7-22-19(14-17)25-10-8-24(3)9-11-25;/h6-7,14,18H,4-5,8-13,15-16H2,1-3H3,(H,21,23);1H
InChIKeyMLMLTEGOOIEDOB-UHFFFAOYSA-N
XLogP2.74
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 52.74
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'-[(2-ethoxy-4-pyridinyl)methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485396
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
4-ethoxy-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960138
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
4-benzylidene-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109415281
N-ethyl-3,5-dimethyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111154175
N,2-diethyl-N'-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485519
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486056
N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486077
N,2-diethyl-N'-(thiophen-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109485860
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
N,2-diethyl-N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109484666

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109486433) is N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)N1CCSC(CC)C1.I.
What is the InChIKey of N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is MLMLTEGOOIEDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6S.HI/c1-4-18-16-26(12-13-27-18)20(21-5-2)23-15-17-6-7-22-19(14-17)25-10-8-24(3)9-11-25;/h6-7,14,18H,4-5,8-13,15-16H2,1-3H3,(H,21,23);1H.
What are the key properties of N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 518.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).