4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide

C15H24ClIN4S — CID 111177513

IUPAC4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCSC)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C15H23ClN4S.HI/c1-17-15(18-7-12-21-2)20-10-8-19(9-11-20)14-6-4-3-5-13(14)16;/h3-6H,7-12H2,1-2H3,(H,17,18);1H
InChIKeyBCPQIJRWDWWDTN-UHFFFAOYSA-N
MW454.81 g/mol
LogP3.02
Rot. Bonds4

About 4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide

4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111177513) has the molecular formula C15H24ClIN4S and a molecular weight of 454.81 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111177513
Molecular FormulaC15H24ClIN4S
Molecular Weight454.81 g/mol
Exact Mass454.05
IUPAC Name4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCSC)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C15H23ClN4S.HI/c1-17-15(18-7-12-21-2)20-10-8-19(9-11-20)14-6-4-3-5-13(14)16;/h3-6H,7-12H2,1-2H3,(H,17,18);1H
InChIKeyBCPQIJRWDWWDTN-UHFFFAOYSA-N
XLogP3.02
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.81
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-chlorophenyl)-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide
CID 111177618
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111177333
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
4-(2-chlorophenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111177797
4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177346
4-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177522
4-(2-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177888
4-(2-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177640
4-(2-chlorophenyl)-N'-methyl-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111177775
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide
CID 111148893
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide (CID 111177513) is 4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCSC)N1CCN(c2ccccc2Cl)CC1.I.
What is the InChIKey of 4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is BCPQIJRWDWWDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4S.HI/c1-17-15(18-7-12-21-2)20-10-8-19(9-11-20)14-6-4-3-5-13(14)16;/h3-6H,7-12H2,1-2H3,(H,17,18);1H.
What are the key properties of 4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 454.81 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111177513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).