2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid

C18H30N2O4S4 — CID 58846475

IUPAC2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid
SMILESCCCC(C)(SC(=S)N1CCN(C(=S)SC(C)(CCC)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C18H30N2O4S4/c1-5-7-17(3,13(21)22)27-15(25)19-9-11-20(12-10-19)16(26)28-18(4,8-6-2)14(23)24/h5-12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyLKAPUYQKOQGEFW-UHFFFAOYSA-N
MW466.72 g/mol
LogP3.93
Rot. Bonds8

About 2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid

2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid (PubChem CID 58846475) has the molecular formula C18H30N2O4S4 and a molecular weight of 466.72 g/mol. Its IUPAC name is 2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid
PubChem CID58846475
Molecular FormulaC18H30N2O4S4
Molecular Weight466.72 g/mol
Exact Mass466.11
IUPAC Name2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid
SMILESCCCC(C)(SC(=S)N1CCN(C(=S)SC(C)(CCC)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C18H30N2O4S4/c1-5-7-17(3,13(21)22)27-15(25)19-9-11-20(12-10-19)16(26)28-18(4,8-6-2)14(23)24/h5-12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyLKAPUYQKOQGEFW-UHFFFAOYSA-N
XLogP3.93
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.72
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid?
The IUPAC name of 2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid (CID 58846475) is 2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid?
The canonical SMILES for 2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid is CCCC(C)(SC(=S)N1CCN(C(=S)SC(C)(CCC)C(=O)O)CC1)C(=O)O.
What is the InChIKey of 2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid?
The InChIKey is LKAPUYQKOQGEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4S4/c1-5-7-17(3,13(21)22)27-15(25)19-9-11-20(12-10-19)16(26)28-18(4,8-6-2)14(23)24/h5-12H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid?
2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid has a molecular weight of 466.72 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 58846475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).