ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate

C12H20N2O4S2 — CID 10860189

IUPACethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSC(=S)OCC)CC1
InChIInChI=1S/C12H20N2O4S2/c1-3-17-11(16)14-7-5-13(6-8-14)10(15)9-20-12(19)18-4-2/h3-9H2,1-2H3
InChIKeyXUPFJBZKPDZXER-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.34
Rot. Bonds4

About ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate

ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate (PubChem CID 10860189) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate
PubChem CID10860189
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Nameethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSC(=S)OCC)CC1
InChIInChI=1S/C12H20N2O4S2/c1-3-17-11(16)14-7-5-13(6-8-14)10(15)9-20-12(19)18-4-2/h3-9H2,1-2H3
InChIKeyXUPFJBZKPDZXER-UHFFFAOYSA-N
XLogP1.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate (CID 10860189) is ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSC(=S)OCC)CC1.
What is the InChIKey of ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate?
The InChIKey is XUPFJBZKPDZXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-3-17-11(16)14-7-5-13(6-8-14)10(15)9-20-12(19)18-4-2/h3-9H2,1-2H3.
What are the key properties of ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate?
ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 10860189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).