ethane;ethyl N-ethylpiperazine-1-carboximidothioate

C11H25N3S — CID 143991147

IUPACethane;ethyl N-ethylpiperazine-1-carboximidothioate
SMILESCC.CC/N=C(\SCC)N1CCNCC1
InChIInChI=1S/C9H19N3S.C2H6/c1-3-11-9(13-4-2)12-7-5-10-6-8-12;1-2/h10H,3-8H2,1-2H3;1-2H3/b11-9-;
InChIKeyIRACFEDWEPTGLH-KSIDEHCFSA-N
MW231.41 g/mol
LogP2.05
Rot. Bonds2

About ethane;ethyl N-ethylpiperazine-1-carboximidothioate

ethane;ethyl N-ethylpiperazine-1-carboximidothioate (PubChem CID 143991147) has the molecular formula C11H25N3S and a molecular weight of 231.41 g/mol. Its IUPAC name is ethane;ethyl N-ethylpiperazine-1-carboximidothioate.

Molecular Properties

Compound Nameethane;ethyl N-ethylpiperazine-1-carboximidothioate
PubChem CID143991147
Molecular FormulaC11H25N3S
Molecular Weight231.41 g/mol
Exact Mass231.18
IUPAC Nameethane;ethyl N-ethylpiperazine-1-carboximidothioate
SMILESCC.CC/N=C(\SCC)N1CCNCC1
InChIInChI=1S/C9H19N3S.C2H6/c1-3-11-9(13-4-2)12-7-5-10-6-8-12;1-2/h10H,3-8H2,1-2H3;1-2H3/b11-9-;
InChIKeyIRACFEDWEPTGLH-KSIDEHCFSA-N
XLogP2.05
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl N-ethylpiperazine-1-carboximidothioate?
The IUPAC name of ethane;ethyl N-ethylpiperazine-1-carboximidothioate (CID 143991147) is ethane;ethyl N-ethylpiperazine-1-carboximidothioate.
What is the SMILES notation for ethane;ethyl N-ethylpiperazine-1-carboximidothioate?
The canonical SMILES for ethane;ethyl N-ethylpiperazine-1-carboximidothioate is CC.CC/N=C(\SCC)N1CCNCC1.
What is the InChIKey of ethane;ethyl N-ethylpiperazine-1-carboximidothioate?
The InChIKey is IRACFEDWEPTGLH-KSIDEHCFSA-N. The full InChI is InChI=1S/C9H19N3S.C2H6/c1-3-11-9(13-4-2)12-7-5-10-6-8-12;1-2/h10H,3-8H2,1-2H3;1-2H3/b11-9-;.
What are the key properties of ethane;ethyl N-ethylpiperazine-1-carboximidothioate?
ethane;ethyl N-ethylpiperazine-1-carboximidothioate has a molecular weight of 231.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl N-ethylpiperazine-1-carboximidothioate is sourced from PubChem (CID 143991147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).