ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate

C15H17N3O4S — CID 17354114

IUPACethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)NC
InChIInChI=1S/C15H17N3O4S/c1-3-22-13(20)9-8-12(19)18-15(23)17-11-7-5-4-6-10(11)14(21)16-2/h4-9H,3H2,1-2H3,(H,16,21)(H2,17,18,19,23)/b9-8+
InChIKeyPEXCXXIUNPPJLD-CMDGGOBGSA-N
MW335.39 g/mol
LogP0.98
Rot. Bonds5

About ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate

ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 17354114) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID17354114
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Nameethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)NC
InChIInChI=1S/C15H17N3O4S/c1-3-22-13(20)9-8-12(19)18-15(23)17-11-7-5-4-6-10(11)14(21)16-2/h4-9H,3H2,1-2H3,(H,16,21)(H2,17,18,19,23)/b9-8+
InChIKeyPEXCXXIUNPPJLD-CMDGGOBGSA-N
XLogP0.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234960
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302
ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
CID 6234974
ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168
ethyl (E)-4-oxo-4-[[2-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17131049
N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17354102
ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate
CID 6233858
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928794

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 17354114) is ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)NC.
What is the InChIKey of ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is PEXCXXIUNPPJLD-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-3-22-13(20)9-8-12(19)18-15(23)17-11-7-5-4-6-10(11)14(21)16-2/h4-9H,3H2,1-2H3,(H,16,21)(H2,17,18,19,23)/b9-8+.
What are the key properties of ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 335.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 17354114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).