4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid

C12H20N2O3S — CID 154374361

IUPAC4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid
SMILESCC(=S)CCCCC(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C12H20N2O3S/c1-10(18)4-2-3-5-11(15)13-6-8-14(9-7-13)12(16)17/h2-9H2,1H3,(H,16,17)
InChIKeyTUFPHPVDYAZPQL-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.76
Rot. Bonds5

About 4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid

4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid (PubChem CID 154374361) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid
PubChem CID154374361
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid
SMILESCC(=S)CCCCC(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C12H20N2O3S/c1-10(18)4-2-3-5-11(15)13-6-8-14(9-7-13)12(16)17/h2-9H2,1H3,(H,16,17)
InChIKeyTUFPHPVDYAZPQL-UHFFFAOYSA-N
XLogP1.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminobutanoyl)piperazine-1-carboxylic acid
CID 122623364
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-methylpiperazin-1-yl)hexan-1-one
CID 3470875
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
1-(4-methylpiperazin-1-yl)heptadecan-1-one
CID 10043612
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 43447207
1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
CID 55004274
4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxylic acid
CID 67493123
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one
CID 138647099

Frequently Asked Questions

What is the IUPAC name of 4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid (CID 154374361) is 4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid is CC(=S)CCCCC(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid?
The InChIKey is TUFPHPVDYAZPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-10(18)4-2-3-5-11(15)13-6-8-14(9-7-13)12(16)17/h2-9H2,1H3,(H,16,17).
What are the key properties of 4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid?
4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-sulfanylideneheptanoyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 154374361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).