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

C16H26N2O4S4 — CID 58846476

IUPAC2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
SMILESCCC(C)(SC(=S)N1CCN(C(=S)SC(C)(CC)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C16H26N2O4S4/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/h5-10H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyODMXSIVQTCJECN-UHFFFAOYSA-N
MW438.66 g/mol
LogP3.15
Rot. Bonds6

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

2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid (PubChem CID 58846476) has the molecular formula C16H26N2O4S4 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
PubChem CID58846476
Molecular FormulaC16H26N2O4S4
Molecular Weight438.66 g/mol
Exact Mass438.08
IUPAC Name2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid
SMILESCCC(C)(SC(=S)N1CCN(C(=S)SC(C)(CC)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C16H26N2O4S4/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/h5-10H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyODMXSIVQTCJECN-UHFFFAOYSA-N
XLogP3.15
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 53.15
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

sodium;azepane-1-carbodithioate;2-(azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid;butan-2-one;chloroform;hydrochloride
CID 159698942
2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid
CID 87082113
sodium;chloroform;methane;2-methyl-2-(piperidine-1-carbothioylsulfanyl)propanoic acid;piperidine-1-carbodithioate;propan-2-one;hydrochloride
CID 159417193
sodium;chloroform;methane;2-methyl-2-(morpholine-4-carbothioylsulfanyl)propanoic acid;morpholine-4-carbodithioate;propan-2-one;hydrochloride
CID 160985012
tert-butylsulfanyl piperidine-1-carbodithioate
CID 581801
(3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate
CID 9457153
2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide
CID 113270456
2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate
CID 161384975
2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 82238928
tert-butyl 4-prop-2-ynylsulfanylcarbothioylpiperazine-1-carboxylate
CID 71652823
ethyl pyrrolidine-1-carbodithioate
CID 14287987
2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid
CID 114994454

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
The IUPAC name of 2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid (CID 58846476) is 2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid is CCC(C)(SC(=S)N1CCN(C(=S)SC(C)(CC)C(=O)O)CC1)C(=O)O.
What is the InChIKey of 2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
The InChIKey is ODMXSIVQTCJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S4/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/h5-10H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid?
2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid has a molecular weight of 438.66 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxybutan-2-ylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 58846476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).