2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide

C10H19N3OS — CID 63336234

IUPAC2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide
SMILESCC(C)C(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C10H19N3OS/c1-8(2)10(14)13-5-3-12(4-6-13)7-9(11)15/h8H,3-7H2,1-2H3,(H2,11,15)
InChIKeyHAJNXMLTWOTFCD-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.07
Rot. Bonds3

About 2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide

2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide (PubChem CID 63336234) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide
PubChem CID63336234
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide
SMILESCC(C)C(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C10H19N3OS/c1-8(2)10(14)13-5-3-12(4-6-13)7-9(11)15/h8H,3-7H2,1-2H3,(H2,11,15)
InChIKeyHAJNXMLTWOTFCD-UHFFFAOYSA-N
XLogP0.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylpiperazin-1-yl)ethanethioamide
CID 24705741
2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide
CID 82984936
4-(2-amino-2-sulfanylideneethyl)-N,N-diethylpiperazine-1-carboxamide
CID 79161963
N-methyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 60641709
3,3-dimethyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-2-one
CID 110709718
1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 4069425
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 43251783
2-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]ethanethioamide
CID 63336059
2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-methylpropanamide
CID 63336256
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylpropanamide
CID 63626471
2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 63336297
1-[4-[(3-aminocyclobutyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 172604246

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide (CID 63336234) is 2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide is CC(C)C(=O)N1CCN(CC(N)=S)CC1.
What is the InChIKey of 2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide?
The InChIKey is HAJNXMLTWOTFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-8(2)10(14)13-5-3-12(4-6-13)7-9(11)15/h8H,3-7H2,1-2H3,(H2,11,15).
What are the key properties of 2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide?
2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide has a molecular weight of 229.35 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).