2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid

C8H14N2O2S2 — CID 792683

IUPAC2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid
SMILESCN1CCN(C(=S)SCC(=O)O)CC1
InChIInChI=1S/C8H14N2O2S2/c1-9-2-4-10(5-3-9)8(13)14-6-7(11)12/h2-6H2,1H3,(H,11,12)
InChIKeyDKQJANRYSFHQKR-UHFFFAOYSA-N
MW234.35 g/mol
LogP0.34
Rot. Bonds2

About 2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid

2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid (PubChem CID 792683) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid
PubChem CID792683
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Name2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid
SMILESCN1CCN(C(=S)SCC(=O)O)CC1
InChIInChI=1S/C8H14N2O2S2/c1-9-2-4-10(5-3-9)8(13)14-6-7(11)12/h2-6H2,1H3,(H,11,12)
InChIKeyDKQJANRYSFHQKR-UHFFFAOYSA-N
XLogP0.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.34
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-methylpiperidin-1-yl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 134066141
2-hydroxyethyl 4-methylpiperazine-1-carbodithioate
CID 10680470
2-[(3R)-3-methylpiperidine-1-carbothioyl]sulfanylacetic acid
CID 2560498
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9457333
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate
CID 9456668
[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate
CID 3804860
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9423111
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9458143
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9456891
4-methylpiperazine-1-carboxylic acid;hydrochloride
CID 70630580
(4-hydroxy-3,5-dimethylphenyl)methyl 4-methylpiperazine-1-carbodithioate
CID 54064674
1-(4-methylpiperazin-1-yl)ethanone
CID 550758

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid?
The IUPAC name of 2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid (CID 792683) is 2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid is CN1CCN(C(=S)SCC(=O)O)CC1.
What is the InChIKey of 2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid?
The InChIKey is DKQJANRYSFHQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S2/c1-9-2-4-10(5-3-9)8(13)14-6-7(11)12/h2-6H2,1H3,(H,11,12).
What are the key properties of 2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid?
2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid has a molecular weight of 234.35 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid is sourced from PubChem (CID 792683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).