N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H25ClIN5OS — CID 111093183

IUPACN'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)N1CCSCC1
InChIInChI=1S/C17H24ClN5OS.HI/c18-14-1-3-15(4-2-14)21-5-7-22(8-6-21)16(24)13-20-17(19)23-9-11-25-12-10-23;/h1-4H,5-13H2,(H2,19,20);1H
InChIKeyWAHBPPPNMNSLHV-UHFFFAOYSA-N
MW509.85 g/mol
LogP1.97
Rot. Bonds3

About N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111093183) has the molecular formula C17H25ClIN5OS and a molecular weight of 509.85 g/mol. Its IUPAC name is N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111093183
Molecular FormulaC17H25ClIN5OS
Molecular Weight509.85 g/mol
Exact Mass509.05
IUPAC NameN'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)N1CCSCC1
InChIInChI=1S/C17H24ClN5OS.HI/c18-14-1-3-15(4-2-14)21-5-7-22(8-6-21)16(24)13-20-17(19)23-9-11-25-12-10-23;/h1-4H,5-13H2,(H2,19,20);1H
InChIKeyWAHBPPPNMNSLHV-UHFFFAOYSA-N
XLogP1.97
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.85
LogP ≤ 51.97
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

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine
CID 110917770
4-(4-chlorophenyl)-N'-(2-thiomorpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119146625
N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide
CID 111072399
N'-(2-oxo-2-pyrrolidin-1-ylethyl)thiomorpholine-4-carboximidamide
CID 111040296
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentylguanidine;hydroiodide
CID 119121156
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
4-(4-chlorophenyl)-N'-(2-ethyl-2-hydroxybutyl)piperazine-1-carboximidamide;hydroiodide
CID 111089094
4-(4-chlorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111046626

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111093183) is N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)N1CCSCC1.
What is the InChIKey of N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is WAHBPPPNMNSLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5OS.HI/c18-14-1-3-15(4-2-14)21-5-7-22(8-6-21)16(24)13-20-17(19)23-9-11-25-12-10-23;/h1-4H,5-13H2,(H2,19,20);1H.
What are the key properties of N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 509.85 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111093183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).