ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate

C18H30N2O6S4 — CID 59107933

IUPACethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)ON1CCN(OC(=S)SC(C)C(=O)OCC)C(C)(C)C1
InChIInChI=1S/C18H30N2O6S4/c1-7-23-14(21)12(3)29-16(27)25-19-9-10-20(18(5,6)11-19)26-17(28)30-13(4)15(22)24-8-2/h12-13H,7-11H2,1-6H3
InChIKeyMPOOLFKWYXCAPT-UHFFFAOYSA-N
MW498.71 g/mol
LogP3.19
Rot. Bonds8

About ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate

ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate (PubChem CID 59107933) has the molecular formula C18H30N2O6S4 and a molecular weight of 498.71 g/mol. Its IUPAC name is ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate
PubChem CID59107933
Molecular FormulaC18H30N2O6S4
Molecular Weight498.71 g/mol
Exact Mass498.10
IUPAC Nameethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)ON1CCN(OC(=S)SC(C)C(=O)OCC)C(C)(C)C1
InChIInChI=1S/C18H30N2O6S4/c1-7-23-14(21)12(3)29-16(27)25-19-9-10-20(18(5,6)11-19)26-17(28)30-13(4)15(22)24-8-2/h12-13H,7-11H2,1-6H3
InChIKeyMPOOLFKWYXCAPT-UHFFFAOYSA-N
XLogP3.19
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 11506966
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
ethyl 2-phenoxycarbothioylsulfanylpropanoate
CID 132530371
ethyl 2-(2-methylpropanoylsulfanyl)propanoate
CID 122588373
2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate
CID 146370207
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539
ethyl 3-(2,2-dimethylpyrrolidin-1-yl)butanoate
CID 63219741
ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate
CID 63610423
ethyl 2-carbamohydrazonoylsulfanylpropanoate
CID 77061062
diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate
CID 10915058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate?
The IUPAC name of ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate (CID 59107933) is ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate?
The canonical SMILES for ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate is CCOC(=O)C(C)SC(=S)ON1CCN(OC(=S)SC(C)C(=O)OCC)C(C)(C)C1.
What is the InChIKey of ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate?
The InChIKey is MPOOLFKWYXCAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6S4/c1-7-23-14(21)12(3)29-16(27)25-19-9-10-20(18(5,6)11-19)26-17(28)30-13(4)15(22)24-8-2/h12-13H,7-11H2,1-6H3.
What are the key properties of ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate?
ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate has a molecular weight of 498.71 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate is sourced from PubChem (CID 59107933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).