ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole

C13H26N4S2 — CID 162753392

IUPACethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole
SMILESCC.CCc1nsc(SCCCN2CCNCC2)n1
InChIInChI=1S/C11H20N4S2.C2H6/c1-2-10-13-11(17-14-10)16-9-3-6-15-7-4-12-5-8-15;1-2/h12H,2-9H2,1H3;1-2H3
InChIKeyWDDXZCFXQQKVSG-UHFFFAOYSA-N
MW302.51 g/mol
LogP2.51
Rot. Bonds6

About ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole

ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole (PubChem CID 162753392) has the molecular formula C13H26N4S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Nameethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole
PubChem CID162753392
Molecular FormulaC13H26N4S2
Molecular Weight302.51 g/mol
Exact Mass302.16
IUPAC Nameethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole
SMILESCC.CCc1nsc(SCCCN2CCNCC2)n1
InChIInChI=1S/C11H20N4S2.C2H6/c1-2-10-13-11(17-14-10)16-9-3-6-15-7-4-12-5-8-15;1-2/h12H,2-9H2,1H3;1-2H3
InChIKeyWDDXZCFXQQKVSG-UHFFFAOYSA-N
XLogP2.51
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole?
The IUPAC name of ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole (CID 162753392) is ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole.
What is the SMILES notation for ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole?
The canonical SMILES for ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole is CC.CCc1nsc(SCCCN2CCNCC2)n1.
What is the InChIKey of ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole?
The InChIKey is WDDXZCFXQQKVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S2.C2H6/c1-2-10-13-11(17-14-10)16-9-3-6-15-7-4-12-5-8-15;1-2/h12H,2-9H2,1H3;1-2H3.
What are the key properties of ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole?
ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole has a molecular weight of 302.51 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-5-(3-piperazin-1-ylpropylsulfanyl)-1,2,4-thiadiazole is sourced from PubChem (CID 162753392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).