diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate

C19H24N2O5S — CID 171138434

IUPACdiethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate
SMILESCCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)=NNC(=S)c1ccccc1
InChIInChI=1S/C19H24N2O5S/c1-5-25-18(23)15(16(13(4)22)19(24)26-6-2)12(3)20-21-17(27)14-10-8-7-9-11-14/h7-11,15-16H,5-6H2,1-4H3,(H,21,27)
InChIKeyOGPPXKTZQVEYOQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.28
Rot. Bonds9

About diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate

diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate (PubChem CID 171138434) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate
PubChem CID171138434
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Namediethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate
SMILESCCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)=NNC(=S)c1ccccc1
InChIInChI=1S/C19H24N2O5S/c1-5-25-18(23)15(16(13(4)22)19(24)26-6-2)12(3)20-21-17(27)14-10-8-7-9-11-14/h7-11,15-16H,5-6H2,1-4H3,(H,21,27)
InChIKeyOGPPXKTZQVEYOQ-UHFFFAOYSA-N
XLogP2.28
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
ethyl (2S,3E)-2-methyl-3-[(2-phenylacetyl)hydrazinylidene]butanoate
CID 40557193
ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate
CID 5088683
[(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid
CID 174204052
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670
ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate
CID 98075591
ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
CID 5085967
ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
CID 15882365
N-[(E)-(2-oxo-1,2-diphenylethylidene)amino]benzenecarbothioamide
CID 56697878
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl 4-chloro-2-(1-phenylethenylamino)butanoate
CID 170085291

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate?
The IUPAC name of diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate (CID 171138434) is diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate.
What is the SMILES notation for diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate?
The canonical SMILES for diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate is CCOC(=O)C(C(C)=O)C(C(=O)OCC)C(C)=NNC(=S)c1ccccc1.
What is the InChIKey of diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate?
The InChIKey is OGPPXKTZQVEYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-5-25-18(23)15(16(13(4)22)19(24)26-6-2)12(3)20-21-17(27)14-10-8-7-9-11-14/h7-11,15-16H,5-6H2,1-4H3,(H,21,27).
What are the key properties of diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate?
diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate has a molecular weight of 392.48 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate is sourced from PubChem (CID 171138434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).