2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride

C10H20Cl2N4OS — CID 3063100

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCN1CCN(C(=O)CSC2=NCCN2)CC1.Cl.Cl
InChIInChI=1S/C10H18N4OS.2ClH/c1-13-4-6-14(7-5-13)9(15)8-16-10-11-2-3-12-10;;/h2-8H2,1H3,(H,11,12);2*1H
InChIKeyWWCQSARNWQXSNB-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.30
Rot. Bonds2

About 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride

2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 3063100) has the molecular formula C10H20Cl2N4OS and a molecular weight of 315.27 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID3063100
Molecular FormulaC10H20Cl2N4OS
Molecular Weight315.27 g/mol
Exact Mass314.07
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCN1CCN(C(=O)CSC2=NCCN2)CC1.Cl.Cl
InChIInChI=1S/C10H18N4OS.2ClH/c1-13-4-6-14(7-5-13)9(15)8-16-10-11-2-3-12-10;;/h2-8H2,1H3,(H,11,12);2*1H
InChIKeyWWCQSARNWQXSNB-UHFFFAOYSA-N
XLogP0.30
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride (CID 3063100) is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride is CN1CCN(C(=O)CSC2=NCCN2)CC1.Cl.Cl.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is WWCQSARNWQXSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS.2ClH/c1-13-4-6-14(7-5-13)9(15)8-16-10-11-2-3-12-10;;/h2-8H2,1H3,(H,11,12);2*1H.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride?
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 315.27 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 3063100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).