1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone

C12H19N3OS2 — CID 113220265

IUPAC1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
SMILESCCN1CCN(C(=O)Cc2sc(=S)[nH]c2C)CC1
InChIInChI=1S/C12H19N3OS2/c1-3-14-4-6-15(7-5-14)11(16)8-10-9(2)13-12(17)18-10/h3-8H2,1-2H3,(H,13,17)
InChIKeyMSIDVSKBWYRUCF-UHFFFAOYSA-N
MW285.44 g/mol
LogP1.82
Rot. Bonds3

About 1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone

1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (PubChem CID 113220265) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
PubChem CID113220265
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
SMILESCCN1CCN(C(=O)Cc2sc(=S)[nH]c2C)CC1
InChIInChI=1S/C12H19N3OS2/c1-3-14-4-6-15(7-5-14)11(16)8-10-9(2)13-12(17)18-10/h3-8H2,1-2H3,(H,13,17)
InChIKeyMSIDVSKBWYRUCF-UHFFFAOYSA-N
XLogP1.82
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 47128479
1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 113253976
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 103726782
1-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 99696059
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 99699445
1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 103606127
1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 49048597
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 56800121
1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944495
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
CID 99715277
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 103720333
N-cyclopentyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 47125331

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (CID 113220265) is 1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is CCN1CCN(C(=O)Cc2sc(=S)[nH]c2C)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The InChIKey is MSIDVSKBWYRUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-3-14-4-6-15(7-5-14)11(16)8-10-9(2)13-12(17)18-10/h3-8H2,1-2H3,(H,13,17).
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone has a molecular weight of 285.44 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 113220265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).