N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C19H26ClIN6OS — CID 109433206

About N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109433206) has the molecular formula C19H26ClIN6OS and a molecular weight of 548.88 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109433206
• Molecular Formula: C19H26ClIN6OS
• Molecular Weight: 548.88 g/mol
• Exact Mass: 548.06
• IUPAC Name: N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC(SC)c1cccc(Cl)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C19H25ClN6OS.HI/c1-21-19(22-11-17(28-3)14-5-4-6-15(20)9-14)25-7-8-26(18(27)13-25)16-10-23-24(2)12-16;/h4-6,9-10,12,17H,7-8,11,13H2,1-3H3,(H,21,22);1H
• InChIKey: FSGJQPYJWLFGCK-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.88
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109433206) is N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(SC)c1cccc(Cl)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is FSGJQPYJWLFGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6OS.HI/c1-21-19(22-11-17(28-3)14-5-4-6-15(20)9-14)25-7-8-26(18(27)13-25)16-10-23-24(2)12-16;/h4-6,9-10,12,17H,7-8,11,13H2,1-3H3,(H,21,22);1H.

What are the key properties of N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 548.88 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109433206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).