4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide

C12H25IN4OS — CID 110963440

IUPAC4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCSC)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C12H24N4OS.HI/c1-4-13-12(14-5-10-18-3)16-8-6-15(7-9-16)11(2)17;/h4-10H2,1-3H3,(H,13,14);1H
InChIKeySZQVXMXIZHUFHZ-UHFFFAOYSA-N
MW400.33 g/mol
LogP1.10
Rot. Bonds4

About 4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 110963440) has the molecular formula C12H25IN4OS and a molecular weight of 400.33 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID110963440
Molecular FormulaC12H25IN4OS
Molecular Weight400.33 g/mol
Exact Mass400.08
IUPAC Name4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCSC)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C12H24N4OS.HI/c1-4-13-12(14-5-10-18-3)16-8-6-15(7-9-16)11(2)17;/h4-10H2,1-3H3,(H,13,14);1H
InChIKeySZQVXMXIZHUFHZ-UHFFFAOYSA-N
XLogP1.10
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 51.10
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-acetyl-N-ethyl-N'-pentylpiperazine-1-carboximidamide;hydroiodide
CID 110963136
4-acetyl-N-ethyl-N'-nonylpiperazine-1-carboximidamide;hydroiodide
CID 110963690
4-acetyl-N'-[2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963138
4-acetyl-N'-[2-(4-chlorophenyl)sulfanylethyl]-N-ethylpiperazine-1-carboximidamide
CID 110963603
4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide
CID 110963047
4-acetyl-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962582
4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide
CID 110963956
4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide
CID 110963937
4-acetyl-N'-(3-ethoxy-4-methylpentyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111546960
4-acetyl-N-ethyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962566
ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164826
4-acetyl-N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 110962569

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide (CID 110963440) is 4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCSC)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SZQVXMXIZHUFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS.HI/c1-4-13-12(14-5-10-18-3)16-8-6-15(7-9-16)11(2)17;/h4-10H2,1-3H3,(H,13,14);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 400.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).