2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

C9H17N3OS — CID 134556411

IUPAC2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILES[H]/N=C/CSCC(=O)N1CCN(C)CC1
InChIInChI=1S/C9H17N3OS/c1-11-3-5-12(6-4-11)9(13)8-14-7-2-10/h2,10H,3-8H2,1H3/b10-2+
InChIKeyWMHGYKOMTVWXIQ-WTDSWWLTSA-N
MW215.32 g/mol
LogP0.14
Rot. Bonds4

About 2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 134556411) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID134556411
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILES[H]/N=C/CSCC(=O)N1CCN(C)CC1
InChIInChI=1S/C9H17N3OS/c1-11-3-5-12(6-4-11)9(13)8-14-7-2-10/h2,10H,3-8H2,1H3/b10-2+
InChIKeyWMHGYKOMTVWXIQ-WTDSWWLTSA-N
XLogP0.14
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 134556411) is 2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is [H]/N=C/CSCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is WMHGYKOMTVWXIQ-WTDSWWLTSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-11-3-5-12(6-4-11)9(13)8-14-7-2-10/h2,10H,3-8H2,1H3/b10-2+.
What are the key properties of 2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 215.32 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iminoethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 134556411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).