2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid

C15H24N2O4S4 — CID 59660063

IUPAC2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
SMILESCCC(C)(SC(=S)N1CCN(C(=S)SC(C)(C)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C15H24N2O4S4/c1-5-15(4,11(20)21)25-13(23)17-8-6-16(7-9-17)12(22)24-14(2,3)10(18)19/h5-9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyUBFDVMHKTLRZHU-UHFFFAOYSA-N
MW424.64 g/mol
LogP2.76
Rot. Bonds5

About 2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid

2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid (PubChem CID 59660063) has the molecular formula C15H24N2O4S4 and a molecular weight of 424.64 g/mol. Its IUPAC name is 2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
PubChem CID59660063
Molecular FormulaC15H24N2O4S4
Molecular Weight424.64 g/mol
Exact Mass424.06
IUPAC Name2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
SMILESCCC(C)(SC(=S)N1CCN(C(=S)SC(C)(C)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C15H24N2O4S4/c1-5-15(4,11(20)21)25-13(23)17-8-6-16(7-9-17)12(22)24-14(2,3)10(18)19/h5-9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyUBFDVMHKTLRZHU-UHFFFAOYSA-N
XLogP2.76
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-Carboxypentan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid
CID 58846475
2-[4-(2-Carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
CID 58846476
2-[4-(2-Carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylpentanoic acid
CID 59594990
2-[4-(2-Carboxybut-3-en-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
CID 59594993
2-(Diethylcarbamothioylsulfanyl)-2-methylbutanoic acid
CID 59789612
2-[4-(2-Carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]-2-methylbutanoic acid
CID 59983912
3-(4-Methylpiperazine-1-carbothioyl)sulfanylpropanoic acid
CID 9484396
2-Methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid
CID 102254143

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
The IUPAC name of 2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid (CID 59660063) is 2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid is CCC(C)(SC(=S)N1CCN(C(=S)SC(C)(C)C(=O)O)CC1)C(=O)O.
What is the InChIKey of 2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
The InChIKey is UBFDVMHKTLRZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S4/c1-5-15(4,11(20)21)25-13(23)17-8-6-16(7-9-17)12(22)24-14(2,3)10(18)19/h5-9H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid has a molecular weight of 424.64 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxypropan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 59660063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).