3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid

C9H16N2O2S2 — CID 9484396

IUPAC3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid
SMILESCN1CCN(C(=S)SCCC(=O)O)CC1
InChIInChI=1S/C9H16N2O2S2/c1-10-3-5-11(6-4-10)9(14)15-7-2-8(12)13/h2-7H2,1H3,(H,12,13)
InChIKeyBTFHBBBMPRYUCI-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.73
Rot. Bonds3

About 3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid

3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid (PubChem CID 9484396) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid
PubChem CID9484396
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid
SMILESCN1CCN(C(=S)SCCC(=O)O)CC1
InChIInChI=1S/C9H16N2O2S2/c1-10-3-5-11(6-4-10)9(14)15-7-2-8(12)13/h2-7H2,1H3,(H,12,13)
InChIKeyBTFHBBBMPRYUCI-UHFFFAOYSA-N
XLogP0.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid (CID 9484396) is 3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid is CN1CCN(C(=S)SCCC(=O)O)CC1.
What is the InChIKey of 3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid?
The InChIKey is BTFHBBBMPRYUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-10-3-5-11(6-4-10)9(14)15-7-2-8(12)13/h2-7H2,1H3,(H,12,13).
What are the key properties of 3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid?
3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid has a molecular weight of 248.37 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazine-1-carbothioyl)sulfanylpropanoic acid is sourced from PubChem (CID 9484396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).