S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate

C8H14N2O3S — CID 22961916

IUPACS-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate
SMILESCCC(=O)NCNC(=O)CSC(C)=O
InChIInChI=1S/C8H14N2O3S/c1-3-7(12)9-5-10-8(13)4-14-6(2)11/h3-5H2,1-2H3,(H,9,12)(H,10,13)
InChIKeyDQSUYMRFGPALKG-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.13
Rot. Bonds5

About S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate

S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate (PubChem CID 22961916) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate
PubChem CID22961916
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC NameS-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate
SMILESCCC(=O)NCNC(=O)CSC(C)=O
InChIInChI=1S/C8H14N2O3S/c1-3-7(12)9-5-10-8(13)4-14-6(2)11/h3-5H2,1-2H3,(H,9,12)(H,10,13)
InChIKeyDQSUYMRFGPALKG-UHFFFAOYSA-N
XLogP-0.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(propanoylamino)methyl] ethanethioate
CID 87961608
S-[2-oxo-2-(propan-2-ylamino)ethyl] ethanethioate
CID 58731472
S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate
CID 86603506
S-[2-[[2-[[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
CID 155097086
methane;methanethiol;N-(methylaminomethyl)propanamide
CID 143701183
N-(2-oxopropyl)propanamide
CID 23550155
S-[2-[2-[2-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl] ethanethioate
CID 134395772
N-[2-[(2-propylsulfanylacetyl)amino]ethyl]propanamide
CID 168959566
S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate
CID 118895153
S-(2-amino-2-oxoethyl) ethanethioate
CID 5108277
acetylene;N-ethylpropanamide
CID 143477358
S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate (CID 22961916) is S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate is CCC(=O)NCNC(=O)CSC(C)=O.
What is the InChIKey of S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate?
The InChIKey is DQSUYMRFGPALKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-3-7(12)9-5-10-8(13)4-14-6(2)11/h3-5H2,1-2H3,(H,9,12)(H,10,13).
What are the key properties of S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate?
S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate has a molecular weight of 218.28 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[(propanoylamino)methylamino]ethyl] ethanethioate is sourced from PubChem (CID 22961916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).