2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid

C16H24N2O4S4 — CID 59594993

IUPAC2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
SMILESC=CC(C)(SC(=S)N1CCN(C(=S)SC(C)(CC)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C16H24N2O4S4/c1-5-15(3,11(19)20)25-13(23)17-7-9-18(10-8-17)14(24)26-16(4,6-2)12(21)22/h5H,1,6-10H2,2-4H3,(H,19,20)(H,21,22)
InChIKeyUQICJBJNLZLYMU-UHFFFAOYSA-N
MW436.65 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid

2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid (PubChem CID 59594993) has the molecular formula C16H24N2O4S4 and a molecular weight of 436.65 g/mol. Its IUPAC name is 2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
PubChem CID59594993
Molecular FormulaC16H24N2O4S4
Molecular Weight436.65 g/mol
Exact Mass436.06
IUPAC Name2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
SMILESC=CC(C)(SC(=S)N1CCN(C(=S)SC(C)(CC)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C16H24N2O4S4/c1-5-15(3,11(19)20)25-13(23)17-7-9-18(10-8-17)14(24)26-16(4,6-2)12(21)22/h5H,1,6-10H2,2-4H3,(H,19,20)(H,21,22)
InChIKeyUQICJBJNLZLYMU-UHFFFAOYSA-N
XLogP2.92
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
The IUPAC name of 2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid (CID 59594993) is 2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid is C=CC(C)(SC(=S)N1CCN(C(=S)SC(C)(CC)C(=O)O)CC1)C(=O)O.
What is the InChIKey of 2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
The InChIKey is UQICJBJNLZLYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S4/c1-5-15(3,11(19)20)25-13(23)17-7-9-18(10-8-17)14(24)26-16(4,6-2)12(21)22/h5H,1,6-10H2,2-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid has a molecular weight of 436.65 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 59594993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).