ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate

C13H25N3O5S2 — CID 54263353

IUPACethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
SMILESCCOC(=O)CCN(CCOC)SN(C)C(=O)ON=C(C)SC
InChIInChI=1S/C13H25N3O5S2/c1-6-20-12(17)7-8-16(9-10-19-4)23-15(3)13(18)21-14-11(2)22-5/h6-10H2,1-5H3
InChIKeyRFAWHFGYPLDDSP-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.22
Rot. Bonds10

About ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate

ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate (PubChem CID 54263353) has the molecular formula C13H25N3O5S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
PubChem CID54263353
Molecular FormulaC13H25N3O5S2
Molecular Weight367.49 g/mol
Exact Mass367.12
IUPAC Nameethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
SMILESCCOC(=O)CCN(CCOC)SN(C)C(=O)ON=C(C)SC
InChIInChI=1S/C13H25N3O5S2/c1-6-20-12(17)7-8-16(9-10-19-4)23-15(3)13(18)21-14-11(2)22-5/h6-10H2,1-5H3
InChIKeyRFAWHFGYPLDDSP-UHFFFAOYSA-N
XLogP2.22
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[butyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 139663860
ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate
CID 54546689
methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 5486289
methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate
CID 88701955
ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate
CID 88701678
methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 6510020
ethyl 3-[2-methoxyethyl(pentan-3-yl)amino]propanoate
CID 55004372
methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 143167326
methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
CID 24837947
ethyl 3-[acetyl(dimethylamino)amino]propanoate
CID 3024684
methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
CID 5360870
methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
CID 3061340

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate?
The IUPAC name of ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate (CID 54263353) is ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate?
The canonical SMILES for ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate is CCOC(=O)CCN(CCOC)SN(C)C(=O)ON=C(C)SC.
What is the InChIKey of ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate?
The InChIKey is RFAWHFGYPLDDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5S2/c1-6-20-12(17)7-8-16(9-10-19-4)23-15(3)13(18)21-14-11(2)22-5/h6-10H2,1-5H3.
What are the key properties of ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate?
ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate has a molecular weight of 367.49 g/mol, XLogP of 2.22, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate is sourced from PubChem (CID 54263353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).