ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate

C14H15N3O4S — CID 3489168

IUPACethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)NNC(=O)c1ccccc1
InChIInChI=1S/C14H15N3O4S/c1-2-21-12(19)9-8-11(18)15-14(22)17-16-13(20)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,16,20)(H2,15,17,18,22)
InChIKeyDSFXCDQBIVJFLI-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.44
Rot. Bonds4

About ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate

ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate (PubChem CID 3489168) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
PubChem CID3489168
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Nameethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)NNC(=O)c1ccccc1
InChIInChI=1S/C14H15N3O4S/c1-2-21-12(19)9-8-11(18)15-14(22)17-16-13(20)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,16,20)(H2,15,17,18,22)
InChIKeyDSFXCDQBIVJFLI-UHFFFAOYSA-N
XLogP0.44
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489166
ethyl 4-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 4930348
ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate
CID 6234490
ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489709
ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate
CID 43911865
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
N-(benzamidocarbamothioyl)pentanamide
CID 4925808
ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate
CID 20849886
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate (CID 3489168) is ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)NNC(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate?
The InChIKey is DSFXCDQBIVJFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-2-21-12(19)9-8-11(18)15-14(22)17-16-13(20)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,16,20)(H2,15,17,18,22).
What are the key properties of ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate?
ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate has a molecular weight of 321.36 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 3489168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).