2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid

C10H18N2O2S2 — CID 102254143

IUPAC2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid
SMILESCCC(C)(SC(=S)N1CCNCC1)C(=O)O
InChIInChI=1S/C10H18N2O2S2/c1-3-10(2,8(13)14)16-9(15)12-6-4-11-5-7-12/h11H,3-7H2,1-2H3,(H,13,14)
InChIKeyRNDLITAWZDRKMV-UHFFFAOYSA-N
MW262.40 g/mol
LogP1.16
Rot. Bonds3

About 2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid

2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid (PubChem CID 102254143) has the molecular formula C10H18N2O2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid
PubChem CID102254143
Molecular FormulaC10H18N2O2S2
Molecular Weight262.40 g/mol
Exact Mass262.08
IUPAC Name2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid
SMILESCCC(C)(SC(=S)N1CCNCC1)C(=O)O
InChIInChI=1S/C10H18N2O2S2/c1-3-10(2,8(13)14)16-9(15)12-6-4-11-5-7-12/h11H,3-7H2,1-2H3,(H,13,14)
InChIKeyRNDLITAWZDRKMV-UHFFFAOYSA-N
XLogP1.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
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 2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid?
The IUPAC name of 2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid (CID 102254143) is 2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid.
What is the SMILES notation for 2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid?
The canonical SMILES for 2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid is CCC(C)(SC(=S)N1CCNCC1)C(=O)O.
What is the InChIKey of 2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid?
The InChIKey is RNDLITAWZDRKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S2/c1-3-10(2,8(13)14)16-9(15)12-6-4-11-5-7-12/h11H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid?
2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid has a molecular weight of 262.40 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(piperazine-1-carbothioylsulfanyl)butanoic acid is sourced from PubChem (CID 102254143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).