S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate

C10H19N3O2S — CID 54292163

IUPACS-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate
SMILESCC(=O)NCCSC(=O)N1CCN(C)CC1
InChIInChI=1S/C10H19N3O2S/c1-9(14)11-3-8-16-10(15)13-6-4-12(2)5-7-13/h3-8H2,1-2H3,(H,11,14)
InChIKeyRYGNTQHHCNIZNJ-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.22
Rot. Bonds3

About S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate

S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate (PubChem CID 54292163) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate
PubChem CID54292163
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC NameS-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate
SMILESCC(=O)NCCSC(=O)N1CCN(C)CC1
InChIInChI=1S/C10H19N3O2S/c1-9(14)11-3-8-16-10(15)13-6-4-12(2)5-7-13/h3-8H2,1-2H3,(H,11,14)
InChIKeyRYGNTQHHCNIZNJ-UHFFFAOYSA-N
XLogP0.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylsulfanyl)-1-(piperazin-1-yl)ethan-1-one hydrochloride
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2-(Methylthio)-1-(piperazin-1-yl)ethan-1-one
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1-(4-Methylpiperazin-1-yl)-2-(methylthio)ethan-1-one
CID 60634814
2-(2-Aminoethylsulfanyl)-2-fluoro-1-piperazin-1-ylethanone
CID 153586717
2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide
CID 163533440
N,N'-ethylenebis(2-methylmercaptoacetamide)
CID 129852612
2-[Methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]-1-piperazin-1-ylethanone
CID 113544062
1-(4-Methylpiperazin-1-yl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanone
CID 114187756
N-(2-piperazin-1-ylethyl)-2-(trifluoromethylsulfanyl)acetamide
CID 119445646
2-(4-ethylpiperazin-1-yl)-N-{2-[(trifluoromethyl)thio]ethyl}acetamide
CID 131917771
1-(4-Ethylpiperazin-1-yl)-2-(methylsulfanyl)ethan-1-one
CID 145874556
S-(2-methyl-3-oxo-3-piperazin-1-ylpropyl) ethanethioate
CID 17778075

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate?
The IUPAC name of S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate (CID 54292163) is S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate.
What is the SMILES notation for S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate?
The canonical SMILES for S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate is CC(=O)NCCSC(=O)N1CCN(C)CC1.
What is the InChIKey of S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate?
The InChIKey is RYGNTQHHCNIZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-9(14)11-3-8-16-10(15)13-6-4-12(2)5-7-13/h3-8H2,1-2H3,(H,11,14).
What are the key properties of S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate?
S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate has a molecular weight of 245.35 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 4-methylpiperazine-1-carbothioate is sourced from PubChem (CID 54292163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).